N-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide

C26H35N5O3S — CID 118754040

IUPACN-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide
SMILESCCN1CCCC(CN(C)C(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c23)C1
InChIInChI=1S/C26H35N5O3S/c1-5-31-14-10-11-19(18-31)17-29(3)26(32)22-15-21(28-35(33,34)6-2)16-23-24(22)30(4)25(27-23)20-12-8-7-9-13-20/h7-9,12-13,15-16,19,28H,5-6,10-11,14,17-18H2,1-4H3
InChIKeyCVGIQOPHPRRZBM-UHFFFAOYSA-N
MW497.67 g/mol
LogP3.81
Rot. Bonds8

About N-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide

N-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide (PubChem CID 118754040) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is N-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide
PubChem CID118754040
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC NameN-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide
SMILESCCN1CCCC(CN(C)C(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c23)C1
InChIInChI=1S/C26H35N5O3S/c1-5-31-14-10-11-19(18-31)17-29(3)26(32)22-15-21(28-35(33,34)6-2)16-23-24(22)30(4)25(27-23)20-12-8-7-9-13-20/h7-9,12-13,15-16,19,28H,5-6,10-11,14,17-18H2,1-4H3
InChIKeyCVGIQOPHPRRZBM-UHFFFAOYSA-N
XLogP3.81
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-6-(ethylsulfonylamino)-3-methyl-2-phenylbenzimidazole-4-carboxamide
CID 25296271
N-[7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-2-phenylbenzimidazol-5-yl]ethanesulfonamide
CID 27862628
3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methylbenzamide
CID 137151134
N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-N-methyl-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 95208683
ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate
CID 25396315
5-(ethylsulfonylamino)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887970
1-[(3S)-1-ethylpiperidin-3-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 30852488
1-(difluoromethyl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]-N,5-dimethylpyrrole-2-carboxamide
CID 125163317
1-ethyl-N-methyl-N-[[(3R)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-2-oxopyridine-4-carboxamide
CID 97284046
5-(ethylsulfonylamino)-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055487
N-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,1,2,5-tetramethylpyrrole-3-carboxamide
CID 72845348
N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,1,2,5-tetramethylpyrrole-3-carboxamide
CID 97269542

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide?
The IUPAC name of N-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide (CID 118754040) is N-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide.
What is the SMILES notation for N-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide?
The canonical SMILES for N-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide is CCN1CCCC(CN(C)C(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c23)C1.
What is the InChIKey of N-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide?
The InChIKey is CVGIQOPHPRRZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-5-31-14-10-11-19(18-31)17-29(3)26(32)22-15-21(28-35(33,34)6-2)16-23-24(22)30(4)25(27-23)20-12-8-7-9-13-20/h7-9,12-13,15-16,19,28H,5-6,10-11,14,17-18H2,1-4H3.
What are the key properties of N-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide?
N-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide has a molecular weight of 497.67 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpiperidin-3-yl)methyl]-6-(ethylsulfonylamino)-N,3-dimethyl-2-phenylbenzimidazole-4-carboxamide is sourced from PubChem (CID 118754040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).