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1469338-01-9 | 4-Piperidinecarboxamide, 1-[2-[(4-chlorophenyl)thio]acetyl]-N-[2-[[2-(dimethylamino)ethyl]dithio]ethyl]-
CAS No: 1469338-01-9 Catalog No: AG001EFP MDL No:
Product Description
Catalog Number:
AG001EFP
Chemical Name:
4-Piperidinecarboxamide, 1-[2-[(4-chlorophenyl)thio]acetyl]-N-[2-[[2-(dimethylamino)ethyl]dithio]ethyl]-
CAS Number:
1469338-01-9
Molecular Formula:
C20H30ClN3O2S3
Molecular Weight:
476.1191
IUPAC Name:
1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
InChI:
InChI=1S/C20H30ClN3O2S3/c1-23(2)12-14-29-28-13-9-22-20(26)16-7-10-24(11-8-16)19(25)15-27-18-5-3-17(21)4-6-18/h3-6,16H,7-15H2,1-2H3,(H,22,26)
InChI Key:
WEEYMZOUPNIHLG-UHFFFAOYSA-N
SMILES:
CN(CCSSCCNC(=O)C1CCN(CC1)C(=O)CSc1ccc(cc1)Cl)C
Properties
Complexity:
497
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
475.119g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
476.109g/mol
Monoisotopic Mass:
475.119g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions. | Nature 20131128 |
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