N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C31H31ClN6OS — CID 70034917

IUPACN-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccc(Cl)cc4)ccc3n2Cc2cccs2)cc1
InChIInChI=1S/C31H31ClN6OS/c32-25-11-5-22(6-12-25)19-37(16-15-33)31(39)24-10-13-28-27(18-24)36-29(38(28)20-26-2-1-17-40-26)14-7-21-3-8-23(9-4-21)30(34)35/h1-6,8-13,17-18H,7,14-16,19-20,33H2,(H3,34,35)
InChIKeyLZIMUCQPPNOHOL-UHFFFAOYSA-N
MW571.15 g/mol
LogP5.47
Rot. Bonds11

About N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 70034917) has the molecular formula C31H31ClN6OS and a molecular weight of 571.15 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID70034917
Molecular FormulaC31H31ClN6OS
Molecular Weight571.15 g/mol
Exact Mass570.20
IUPAC NameN-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccc(Cl)cc4)ccc3n2Cc2cccs2)cc1
InChIInChI=1S/C31H31ClN6OS/c32-25-11-5-22(6-12-25)19-37(16-15-33)31(39)24-10-13-28-27(18-24)36-29(38(28)20-26-2-1-17-40-26)14-7-21-3-8-23(9-4-21)30(34)35/h1-6,8-13,17-18H,7,14-16,19-20,33H2,(H3,34,35)
InChIKeyLZIMUCQPPNOHOL-UHFFFAOYSA-N
XLogP5.47
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.15
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 70034917) is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccc(Cl)cc4)ccc3n2Cc2cccs2)cc1.
What is the InChIKey of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is LZIMUCQPPNOHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6OS/c32-25-11-5-22(6-12-25)19-37(16-15-33)31(39)24-10-13-28-27(18-24)36-29(38(28)20-26-2-1-17-40-26)14-7-21-3-8-23(9-4-21)30(34)35/h1-6,8-13,17-18H,7,14-16,19-20,33H2,(H3,34,35).
What are the key properties of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 571.15 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 70034917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).