N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C37H35FN6OS — CID 70033141

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4ccccc4F)ccc3n2Cc2cccs2)cc1
InChIInChI=1S/C37H35FN6OS/c38-32-6-2-1-4-30(32)23-43(22-27-9-7-26(21-39)8-10-27)37(45)29-16-17-34-33(20-29)42-35(44(34)24-31-5-3-19-46-31)18-13-25-11-14-28(15-12-25)36(40)41/h1-12,14-17,19-20H,13,18,21-24,39H2,(H3,40,41)
InChIKeyMVKIHTTXZVUGHW-UHFFFAOYSA-N
MW630.79 g/mol
LogP6.66
Rot. Bonds12

About N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 70033141) has the molecular formula C37H35FN6OS and a molecular weight of 630.79 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID70033141
Molecular FormulaC37H35FN6OS
Molecular Weight630.79 g/mol
Exact Mass630.26
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4ccccc4F)ccc3n2Cc2cccs2)cc1
InChIInChI=1S/C37H35FN6OS/c38-32-6-2-1-4-30(32)23-43(22-27-9-7-26(21-39)8-10-27)37(45)29-16-17-34-33(20-29)42-35(44(34)24-31-5-3-19-46-31)18-13-25-11-14-28(15-12-25)36(40)41/h1-12,14-17,19-20H,13,18,21-24,39H2,(H3,40,41)
InChIKeyMVKIHTTXZVUGHW-UHFFFAOYSA-N
XLogP6.66
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate
CID 155529276
1-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10114123
N-cyclohexyl-N-methyl-1-(3-(methylamino)-3-oxopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10151831
N-cyclohexyl-1-(3-hydroxypropyl)-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10160476
ethyl 3-(5-(cyclohexyl(methyl)carbamoyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazol-1-yl)propanoate
CID 10162990
N-cyclohexyl-N-methyl-1-propyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10194689
1-(5-amino-5-oxopentyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10195646
N-cyclohexyl-1-(2-hydroxyethyl)-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10224336
1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10288395
1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10310783
N-(thiophen-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 25192510
N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-2-(thiophen-3-ylamino)-3H-benzo[d]imidazole-5-carboxamide
CID 44432954

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 70033141) is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4ccccc4F)ccc3n2Cc2cccs2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is MVKIHTTXZVUGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN6OS/c38-32-6-2-1-4-30(32)23-43(22-27-9-7-26(21-39)8-10-27)37(45)29-16-17-34-33(20-29)42-35(44(34)24-31-5-3-19-46-31)18-13-25-11-14-28(15-12-25)36(40)41/h1-12,14-17,19-20H,13,18,21-24,39H2,(H3,40,41).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 630.79 g/mol, XLogP of 6.66, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(2-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 70033141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).