N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide

C26H27N3O2S — CID 44561375

IUPACN-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(N(C)C(=O)c4cccs4)ccc3n2CC2CC2)cc1
InChIInChI=1S/C26H27N3O2S/c1-3-31-21-11-8-18(9-12-21)15-25-27-22-16-20(28(2)26(30)24-5-4-14-32-24)10-13-23(22)29(25)17-19-6-7-19/h4-5,8-14,16,19H,3,6-7,15,17H2,1-2H3
InChIKeyGSVIYFPRZFISQC-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.77
Rot. Bonds8

About N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide

N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide (PubChem CID 44561375) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide
PubChem CID44561375
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC NameN-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(N(C)C(=O)c4cccs4)ccc3n2CC2CC2)cc1
InChIInChI=1S/C26H27N3O2S/c1-3-31-21-11-8-18(9-12-21)15-25-27-22-16-20(28(2)26(30)24-5-4-14-32-24)10-13-23(22)29(25)17-19-6-7-19/h4-5,8-14,16,19H,3,6-7,15,17H2,1-2H3
InChIKeyGSVIYFPRZFISQC-UHFFFAOYSA-N
XLogP5.77
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-phenoxythiophene-2-carboxamide
CID 25190525
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(benzyloxy)thiophene-2-carboxamide
CID 25190526
2-Aminobenzimidazole with trans-stilbene, 8h
CID 25190552
2-Aminobenzimidazole with trans-stilbene, 8i
CID 25190553
2-Aminobenzimidazole with trans-stilbene, 8j
CID 25190554
1-(Cyclopropylmethyl)-2-(4-ethoxybenzyl)-5-(1-pyrrolidinylcarbonyl)-1H-benzimidazole
CID 22181275
1-(2-Cyclopropyl-1-methyl-1H-benzimidazol-6-yl)-4-((4-(trifluoromethyl)-2-thienyl)methoxy)pyridin-2(1H)-one
CID 89690957
1-(2-Cyclopropyl-1-methyl-1H-benzimidazol-6-yl)-4-(2-thienylmethoxy)pyridin-2(1H)-one
CID 89691019
1-(2-Cyclopropyl-1-methyl-1H-benzimidazol-6-yl)-4-((5-(trifluoromethyl)-3-thienyl)methoxy)pyridin-2(1H)-one
CID 89691065
1-(2-Cyclopropyl-1-methyl-1H-benzimidazol-6-yl)-4-(3-thienylmethoxy)pyridin-2(1H)-one
CID 89691162
N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)-4-methoxybenzamide
CID 666436
N-(2-(4-ethoxybenzyl)-1-(cyclopropylmethyl)-1H-benzo[d]imidazol-5-yl)-N,3-dimethylbutanamide
CID 44561343

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide (CID 44561375) is N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide is CCOc1ccc(Cc2nc3cc(N(C)C(=O)c4cccs4)ccc3n2CC2CC2)cc1.
What is the InChIKey of N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide?
The InChIKey is GSVIYFPRZFISQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-3-31-21-11-8-18(9-12-21)15-25-27-22-16-20(28(2)26(30)24-5-4-14-32-24)10-13-23(22)29(25)17-19-6-7-19/h4-5,8-14,16,19H,3,6-7,15,17H2,1-2H3.
What are the key properties of N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide?
N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 44561375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).