2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide

C31H21Cl2N7O4S2 — CID 135795927

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide
SMILESO=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc(-c2nc3cc(NC(=O)CSc4nc5ccc(Cl)cc5[nH]4)ccc3o2)c(O)c1
InChIInChI=1S/C31H21Cl2N7O4S2/c32-15-1-6-20-22(9-15)39-30(37-20)45-13-27(42)34-17-4-8-26-24(11-17)36-29(44-26)19-5-3-18(12-25(19)41)35-28(43)14-46-31-38-21-7-2-16(33)10-23(21)40-31/h1-12,41H,13-14H2,(H,34,42)(H,35,43)(H,37,39)(H,38,40)
InChIKeyNBBWYUOXFOSPKN-UHFFFAOYSA-N
MW690.59 g/mol
LogP7.72
Rot. Bonds9

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide (PubChem CID 135795927) has the molecular formula C31H21Cl2N7O4S2 and a molecular weight of 690.59 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide
PubChem CID135795927
Molecular FormulaC31H21Cl2N7O4S2
Molecular Weight690.59 g/mol
Exact Mass689.05
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide
SMILESO=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc(-c2nc3cc(NC(=O)CSc4nc5ccc(Cl)cc5[nH]4)ccc3o2)c(O)c1
InChIInChI=1S/C31H21Cl2N7O4S2/c32-15-1-6-20-22(9-15)39-30(37-20)45-13-27(42)34-17-4-8-26-24(11-17)36-29(44-26)19-5-3-18(12-25(19)41)35-28(43)14-46-31-38-21-7-2-16(33)10-23(21)40-31/h1-12,41H,13-14H2,(H,34,42)(H,35,43)(H,37,39)(H,38,40)
InChIKeyNBBWYUOXFOSPKN-UHFFFAOYSA-N
XLogP7.72
TPSA161.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.59
LogP ≤ 57.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

N-[2-[2-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]-1,3-benzoxazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795943
N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2618184
5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 17324846
propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 19061687
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2084598
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)acetamide
CID 4212570
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2650215
2-(4-chlorophenyl)-N-[3-hydroxy-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]acetamide
CID 135655820
3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 2281879
N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2096673
N-(4-chlorophenyl)-2-[(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 86280773
2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
CID 135775787

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide (CID 135795927) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide is O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc(-c2nc3cc(NC(=O)CSc4nc5ccc(Cl)cc5[nH]4)ccc3o2)c(O)c1.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is NBBWYUOXFOSPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl2N7O4S2/c32-15-1-6-20-22(9-15)39-30(37-20)45-13-27(42)34-17-4-8-26-24(11-17)36-29(44-26)19-5-3-18(12-25(19)41)35-28(43)14-46-31-38-21-7-2-16(33)10-23(21)40-31/h1-12,41H,13-14H2,(H,34,42)(H,35,43)(H,37,39)(H,38,40).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 690.59 g/mol, XLogP of 7.72, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 135795927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).