4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide

C41H42N6O3S — CID 139946120

IUPAC4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(NS(=O)(=O)c4cc(CC(=O)N5CCCCC5Cc5ccccc5)c5ccccc5c4)ccc3n2C)cc1
InChIInChI=1S/C41H42N6O3S/c1-46-38-20-19-33(27-37(38)44-39(46)21-16-28-14-17-30(18-15-28)41(42)43)45-51(49,50)35-24-31-11-5-6-13-36(31)32(25-35)26-40(48)47-22-8-7-12-34(47)23-29-9-3-2-4-10-29/h2-6,9-11,13-15,17-20,24-25,27,34,45H,7-8,12,16,21-23,26H2,1H3,(H3,42,43)
InChIKeyMLFUJVCGKAAHPV-UHFFFAOYSA-N
MW698.89 g/mol
LogP6.76
Rot. Bonds11

About 4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide

4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide (PubChem CID 139946120) has the molecular formula C41H42N6O3S and a molecular weight of 698.89 g/mol. Its IUPAC name is 4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
PubChem CID139946120
Molecular FormulaC41H42N6O3S
Molecular Weight698.89 g/mol
Exact Mass698.30
IUPAC Name4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(NS(=O)(=O)c4cc(CC(=O)N5CCCCC5Cc5ccccc5)c5ccccc5c4)ccc3n2C)cc1
InChIInChI=1S/C41H42N6O3S/c1-46-38-20-19-33(27-37(38)44-39(46)21-16-28-14-17-30(18-15-28)41(42)43)45-51(49,50)35-24-31-11-5-6-13-36(31)32(25-35)26-40(48)47-22-8-7-12-34(47)23-29-9-3-2-4-10-29/h2-6,9-11,13-15,17-20,24-25,27,34,45H,7-8,12,16,21-23,26H2,1H3,(H3,42,43)
InChIKeyMLFUJVCGKAAHPV-UHFFFAOYSA-N
XLogP6.76
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.89
LogP ≤ 56.76
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

4-[[1-methyl-5-(naphthalen-2-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
CID 11113432
N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide
CID 10121698
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
CID 18412505
4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 21250266
N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride
CID 70092490
N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(pyridin-2-ylamino)piperidin-1-yl]propanamide
CID 91017359
4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 22621820
N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-iodoanilino)piperidin-1-yl]propanamide
CID 91322915
4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 70159096
ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
CID 18412709
2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide
CID 22569925
2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride
CID 21250430

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide (CID 139946120) is 4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(NS(=O)(=O)c4cc(CC(=O)N5CCCCC5Cc5ccccc5)c5ccccc5c4)ccc3n2C)cc1.
What is the InChIKey of 4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?
The InChIKey is MLFUJVCGKAAHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N6O3S/c1-46-38-20-19-33(27-37(38)44-39(46)21-16-28-14-17-30(18-15-28)41(42)43)45-51(49,50)35-24-31-11-5-6-13-36(31)32(25-35)26-40(48)47-22-8-7-12-34(47)23-29-9-3-2-4-10-29/h2-6,9-11,13-15,17-20,24-25,27,34,45H,7-8,12,16,21-23,26H2,1H3,(H3,42,43).
What are the key properties of 4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?
4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide has a molecular weight of 698.89 g/mol, XLogP of 6.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide is sourced from PubChem (CID 139946120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).