1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide

C20H28N4O4S — CID 17496386

IUPAC1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NC(c2ccc(OC)cc2)c2nccn2C)CC1
InChIInChI=1S/C20H28N4O4S/c1-4-29(26,27)24-12-9-16(10-13-24)20(25)22-18(19-21-11-14-23(19)2)15-5-7-17(28-3)8-6-15/h5-8,11,14,16,18H,4,9-10,12-13H2,1-3H3,(H,22,25)
InChIKeyWTWHCGSETQRJMY-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.70
Rot. Bonds7

About 1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide

1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide (PubChem CID 17496386) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
PubChem CID17496386
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NC(c2ccc(OC)cc2)c2nccn2C)CC1
InChIInChI=1S/C20H28N4O4S/c1-4-29(26,27)24-12-9-16(10-13-24)20(25)22-18(19-21-11-14-23(19)2)15-5-7-17(28-3)8-6-15/h5-8,11,14,16,18H,4,9-10,12-13H2,1-3H3,(H,22,25)
InChIKeyWTWHCGSETQRJMY-UHFFFAOYSA-N
XLogP1.70
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 46528505
1-(4-fluorophenyl)sulfonyl-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 25358350
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46528475
N-[(1-methylimidazol-2-yl)-phenylmethyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 46513298
(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 30591150
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 25390628
(2S)-N-[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]oxolane-2-carboxamide
CID 39508060
1-(4-chlorophenyl)sulfonyl-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-4-carboxamide
CID 25366246
3-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,1-dimethylurea
CID 110429250
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 51269183
3-cyclopentyl-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 25346365
1-(benzenesulfonyl)-N-[(S)-(4-methoxyphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 25411571

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide (CID 17496386) is 1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NC(c2ccc(OC)cc2)c2nccn2C)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
The InChIKey is WTWHCGSETQRJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-4-29(26,27)24-12-9-16(10-13-24)20(25)22-18(19-21-11-14-23(19)2)15-5-7-17(28-3)8-6-15/h5-8,11,14,16,18H,4,9-10,12-13H2,1-3H3,(H,22,25).
What are the key properties of 1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide?
1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 17496386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).