N-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide

C28H30N4O2S — CID 10163233

IUPACN-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C28H30N4O2S/c1-31(22-11-6-3-7-12-22)27(34)21-14-15-24-23(19-21)29-28(30-26(33)25-13-8-18-35-25)32(24)17-16-20-9-4-2-5-10-20/h2,4-5,8-10,13-15,18-19,22H,3,6-7,11-12,16-17H2,1H3,(H,29,30,33)
InChIKeyCAJXAEQNBKVKTE-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.00
Rot. Bonds7

About N-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide

N-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide (PubChem CID 10163233) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide
PubChem CID10163233
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC NameN-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C28H30N4O2S/c1-31(22-11-6-3-7-12-22)27(34)21-14-15-24-23(19-21)29-28(30-26(33)25-13-8-18-35-25)32(24)17-16-20-9-4-2-5-10-20/h2,4-5,8-10,13-15,18-19,22H,3,6-7,11-12,16-17H2,1H3,(H,29,30,33)
InChIKeyCAJXAEQNBKVKTE-UHFFFAOYSA-N
XLogP6.00
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide?
The IUPAC name of N-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide (CID 10163233) is N-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide?
The canonical SMILES for N-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide is CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCc1ccccc1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide?
The InChIKey is CAJXAEQNBKVKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-31(22-11-6-3-7-12-22)27(34)21-14-15-24-23(19-21)29-28(30-26(33)25-13-8-18-35-25)32(24)17-16-20-9-4-2-5-10-20/h2,4-5,8-10,13-15,18-19,22H,3,6-7,11-12,16-17H2,1H3,(H,29,30,33).
What are the key properties of N-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide?
N-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-1-(2-phenylethyl)-2-(thiophene-2-carbonylamino)benzimidazole-5-carboxamide is sourced from PubChem (CID 10163233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).