N-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide

C31H28N10O2 — CID 177185061

IUPACN-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide
SMILESCn1cncc1-c1nc2cc(-c3cn(CC(=O)NCc4ccccc4)nn3)ccc2n1-c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C31H28N10O2/c1-37-19-32-16-28(37)30-34-23-13-21(24-17-40(36-35-24)18-29(42)33-15-20-7-5-4-6-8-20)9-11-25(23)41(30)22-10-12-26-27(14-22)39(3)31(43)38(26)2/h4-14,16-17,19H,15,18H2,1-3H3,(H,33,42)
InChIKeyLIRPSVDZSNEEDK-UHFFFAOYSA-N
MW572.63 g/mol
LogP3.19
Rot. Bonds7

About N-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide

N-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide (PubChem CID 177185061) has the molecular formula C31H28N10O2 and a molecular weight of 572.63 g/mol. Its IUPAC name is N-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide
PubChem CID177185061
Molecular FormulaC31H28N10O2
Molecular Weight572.63 g/mol
Exact Mass572.24
IUPAC NameN-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide
SMILESCn1cncc1-c1nc2cc(-c3cn(CC(=O)NCc4ccccc4)nn3)ccc2n1-c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C31H28N10O2/c1-37-19-32-16-28(37)30-34-23-13-21(24-17-40(36-35-24)18-29(42)33-15-20-7-5-4-6-8-20)9-11-25(23)41(30)22-10-12-26-27(14-22)39(3)31(43)38(26)2/h4-14,16-17,19H,15,18H2,1-3H3,(H,33,42)
InChIKeyLIRPSVDZSNEEDK-UHFFFAOYSA-N
XLogP3.19
TPSA122.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide (CID 177185061) is N-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide is Cn1cncc1-c1nc2cc(-c3cn(CC(=O)NCc4ccccc4)nn3)ccc2n1-c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of N-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide?
The InChIKey is LIRPSVDZSNEEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N10O2/c1-37-19-32-16-28(37)30-34-23-13-21(24-17-40(36-35-24)18-29(42)33-15-20-7-5-4-6-8-20)9-11-25(23)41(30)22-10-12-26-27(14-22)39(3)31(43)38(26)2/h4-14,16-17,19H,15,18H2,1-3H3,(H,33,42).
What are the key properties of N-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide?
N-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide has a molecular weight of 572.63 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]acetamide is sourced from PubChem (CID 177185061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).