2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide

C21H18N10O2S2 — CID 17325104

IUPAC2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide
SMILESO=C(CSc1cn[nH]n1)Nc1ccc(-c2nc3ccc(NC(=O)CSc4cn[nH]n4)cc3[nH]2)cc1
InChIInChI=1S/C21H18N10O2S2/c32-17(10-34-19-8-22-30-28-19)24-13-3-1-12(2-4-13)21-26-15-6-5-14(7-16(15)27-21)25-18(33)11-35-20-9-23-31-29-20/h1-9H,10-11H2,(H,24,32)(H,25,33)(H,26,27)(H,22,28,30)(H,23,29,31)
InChIKeyOPYSNYFDZVEYQV-UHFFFAOYSA-N
MW506.58 g/mol
LogP2.93
Rot. Bonds9

About 2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide

2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide (PubChem CID 17325104) has the molecular formula C21H18N10O2S2 and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide
PubChem CID17325104
Molecular FormulaC21H18N10O2S2
Molecular Weight506.58 g/mol
Exact Mass506.11
IUPAC Name2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide
SMILESO=C(CSc1cn[nH]n1)Nc1ccc(-c2nc3ccc(NC(=O)CSc4cn[nH]n4)cc3[nH]2)cc1
InChIInChI=1S/C21H18N10O2S2/c32-17(10-34-19-8-22-30-28-19)24-13-3-1-12(2-4-13)21-26-15-6-5-14(7-16(15)27-21)25-18(33)11-35-20-9-23-31-29-20/h1-9H,10-11H2,(H,24,32)(H,25,33)(H,26,27)(H,22,28,30)(H,23,29,31)
InChIKeyOPYSNYFDZVEYQV-UHFFFAOYSA-N
XLogP2.93
TPSA170.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2H-triazol-4-ylsulfanyl)-N-[4-[5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 17325114
2-phenyl-N-[2-[4-[6-[(2-phenylacetyl)amino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]acetamide
CID 3106744
N-(3-chloro-4-fluorophenyl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6411119
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 43021407
3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide
CID 11628600
2-cyano-N-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]acetamide
CID 168522350
4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 2832124
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 163329363
2-(2H-triazol-4-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 71296686
2-(4-ethylpiperazin-1-yl)-N-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]acetamide
CID 56673048
N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-phenoxyacetamide
CID 55726124
2-(2,4-dioxopyrimidin-1-yl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]acetamide
CID 55964966

Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide?
The IUPAC name of 2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide (CID 17325104) is 2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide is O=C(CSc1cn[nH]n1)Nc1ccc(-c2nc3ccc(NC(=O)CSc4cn[nH]n4)cc3[nH]2)cc1.
What is the InChIKey of 2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide?
The InChIKey is OPYSNYFDZVEYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N10O2S2/c32-17(10-34-19-8-22-30-28-19)24-13-3-1-12(2-4-13)21-26-15-6-5-14(7-16(15)27-21)25-18(33)11-35-20-9-23-31-29-20/h1-9H,10-11H2,(H,24,32)(H,25,33)(H,26,27)(H,22,28,30)(H,23,29,31).
What are the key properties of 2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide?
2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide has a molecular weight of 506.58 g/mol, XLogP of 2.93, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-ylsulfanyl)-N-[4-[6-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]-1H-benzimidazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 17325104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).