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86717-09-1 | 1-[[5-(1H-INDOL-3-YLMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL]SULFANYL]-3-[(2 -METHOXYPHENYL)AMINO]PROPAN-2-OL
CAS No: 86717-09-1 Catalog No: AG004K94 MDL No:
Product Description
Catalog Number:
AG004K94
Chemical Name:
1-[[5-(1H-INDOL-3-YLMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL]SULFANYL]-3-[(2 -METHOXYPHENYL)AMINO]PROPAN-2-OL
CAS Number:
86717-09-1
Molecular Formula:
C21H23N5O2S2
Molecular Weight:
441.5696
IUPAC Name:
1-[[5-(1H-indol-3-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(2-methoxyanilino)propan-2-ol
InChI:
InChI=1S/C21H23N5O2S2/c1-28-19-9-5-4-8-18(19)23-12-15(27)13-29-21-26-25-20(30-21)24-11-14-10-22-17-7-3-2-6-16(14)17/h2-10,15,22-23,27H,11-13H2,1H3,(H,24,25)
InChI Key:
DHVGMEQZDGSJKN-UHFFFAOYSA-N
SMILES:
COc1ccccc1NCC(CSc1nnc(s1)NCc1c[nH]c2c1cccc2)O
Properties
Complexity:
520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
441.129g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
441.568g/mol
Monoisotopic Mass:
441.129g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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