N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride

C29H35ClN6O — CID 68693854

IUPACN,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride
SMILESO=C(NC1CCCCC1)C(C1CCCCC1)n1c(-c2ccc(-n3cnnc3)cc2)nc2ccccc21.[Cl-].[H+]
InChIInChI=1S/C29H34N6O.ClH/c36-29(32-23-11-5-2-6-12-23)27(21-9-3-1-4-10-21)35-26-14-8-7-13-25(26)33-28(35)22-15-17-24(18-16-22)34-19-30-31-20-34;/h7-8,13-21,23,27H,1-6,9-12H2,(H,32,36);1H
InChIKeyZEZPUSAJICLBAN-UHFFFAOYSA-N
MW519.09 g/mol
LogP2.97
Rot. Bonds6

About N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride

N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride (PubChem CID 68693854) has the molecular formula C29H35ClN6O and a molecular weight of 519.09 g/mol. Its IUPAC name is N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride.

Molecular Properties

Compound NameN,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride
PubChem CID68693854
Molecular FormulaC29H35ClN6O
Molecular Weight519.09 g/mol
Exact Mass518.26
IUPAC NameN,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride
SMILESO=C(NC1CCCCC1)C(C1CCCCC1)n1c(-c2ccc(-n3cnnc3)cc2)nc2ccccc21.[Cl-].[H+]
InChIInChI=1S/C29H34N6O.ClH/c36-29(32-23-11-5-2-6-12-23)27(21-9-3-1-4-10-21)35-26-14-8-7-13-25(26)33-28(35)22-15-17-24(18-16-22)34-19-30-31-20-34;/h7-8,13-21,23,27H,1-6,9-12H2,(H,32,36);1H
InChIKeyZEZPUSAJICLBAN-UHFFFAOYSA-N
XLogP2.97
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride?
The IUPAC name of N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride (CID 68693854) is N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride.
What is the SMILES notation for N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride?
The canonical SMILES for N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride is O=C(NC1CCCCC1)C(C1CCCCC1)n1c(-c2ccc(-n3cnnc3)cc2)nc2ccccc21.[Cl-].[H+].
What is the InChIKey of N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride?
The InChIKey is ZEZPUSAJICLBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O.ClH/c36-29(32-23-11-5-2-6-12-23)27(21-9-3-1-4-10-21)35-26-14-8-7-13-25(26)33-28(35)22-15-17-24(18-16-22)34-19-30-31-20-34;/h7-8,13-21,23,27H,1-6,9-12H2,(H,32,36);1H.
What are the key properties of N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride?
N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride has a molecular weight of 519.09 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dicyclohexyl-2-[2-[4-(1,2,4-triazol-4-yl)phenyl]benzimidazol-1-yl]acetamide;hydron;chloride is sourced from PubChem (CID 68693854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).