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1261302-06-0 | 1-Piperidinecarboxylic acid, 3-[[2-(3-chlorophenyl)-7-cyanothieno[3,2-c]pyridin-4-yl]amino]-, 1,1-dimethylethyl ester, (3S)-
CAS No: 1261302-06-0 Catalog No: AG000RPO MDL No:
Product Description
Catalog Number:
AG000RPO
Chemical Name:
1-Piperidinecarboxylic acid, 3-[[2-(3-chlorophenyl)-7-cyanothieno[3,2-c]pyridin-4-yl]amino]-, 1,1-dimethylethyl ester, (3S)-
CAS Number:
1261302-06-0
Molecular Formula:
C24H25ClN4O2S
Molecular Weight:
468.9989
IUPAC Name:
tert-butyl (3S)-3-[[7-carbamoyl-2-(4-chlorophenyl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate
InChI:
InChI=1S/C24H27ClN4O3S/c1-24(2,3)32-23(31)29-10-4-5-16(13-29)28-22-17-11-19(14-6-8-15(25)9-7-14)33-20(17)18(12-27-22)21(26)30/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H2,26,30)(H,27,28)/t16-/m0/s1
InChI Key:
HBDLOCXCGHJHHU-INIZCTEOSA-N
SMILES:
N#Cc1cnc(c2c1sc(c2)c1cccc(c1)Cl)N[C@H]1CCCN(C1)C(=O)OC(C)(C)C
Properties
Complexity:
712
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
486.149g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
487.015g/mol
Monoisotopic Mass:
486.149g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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