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86717-07-9 | 1-[[5-(1H-INDOL-3-YLMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL]SULFANYL]-3-[(2 -METHYLPHENYL)AMINO]PROPAN-2-OL
CAS No: 86717-07-9 Catalog No: AG004K95 MDL No:
Product Description
Catalog Number:
AG004K95
Chemical Name:
1-[[5-(1H-INDOL-3-YLMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL]SULFANYL]-3-[(2 -METHYLPHENYL)AMINO]PROPAN-2-OL
CAS Number:
86717-07-9
Molecular Formula:
C21H23N5OS2
Molecular Weight:
425.5702
IUPAC Name:
1-[[5-(1H-indol-3-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(2-methylanilino)propan-2-ol
InChI:
InChI=1S/C21H23N5OS2/c1-14-6-2-4-8-18(14)23-12-16(27)13-28-21-26-25-20(29-21)24-11-15-10-22-19-9-5-3-7-17(15)19/h2-10,16,22-23,27H,11-13H2,1H3,(H,24,25)
InChI Key:
LQXKAFANMJCRPD-UHFFFAOYSA-N
SMILES:
OC(CNc1ccccc1C)CSc1nnc(s1)NCc1c[nH]c2c1cccc2
Properties
Complexity:
502
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.134g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
425.569g/mol
Monoisotopic Mass:
425.134g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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