N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

C21H30N4O4S — CID 53085786

IUPACN-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cn(C(C)C)cn2)C1
InChIInChI=1S/C21H30N4O4S/c1-4-29-19-10-6-5-8-17(19)12-22-21(26)18-9-7-11-25(13-18)30(27,28)20-14-24(15-23-20)16(2)3/h5-6,8,10,14-16,18H,4,7,9,11-13H2,1-3H3,(H,22,26)
InChIKeyLWPKUFMSWGQRGK-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.58
Rot. Bonds8

About N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 53085786) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID53085786
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC NameN-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cn(C(C)C)cn2)C1
InChIInChI=1S/C21H30N4O4S/c1-4-29-19-10-6-5-8-17(19)12-22-21(26)18-9-7-11-25(13-18)30(27,28)20-14-24(15-23-20)16(2)3/h5-6,8,10,14-16,18H,4,7,9,11-13H2,1-3H3,(H,22,26)
InChIKeyLWPKUFMSWGQRGK-UHFFFAOYSA-N
XLogP2.58
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085733
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073498
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073497
(3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073508
(3R)-N-cyclopentyl-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073466
(3R)-N-[(2-ethoxyphenyl)methyl]-1-[(2S)-2-methylbutanoyl]piperidine-3-carboxamide
CID 94822300
N-[(2-ethoxyphenyl)methyl]-1-(2-methylbutanoyl)piperidine-3-carboxamide
CID 51106693
(3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92751320
N-(3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085777
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073448
(3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073513
N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085780

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 53085786) is N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is CCOc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cn(C(C)C)cn2)C1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is LWPKUFMSWGQRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-4-29-19-10-6-5-8-17(19)12-22-21(26)18-9-7-11-25(13-18)30(27,28)20-14-24(15-23-20)16(2)3/h5-6,8,10,14-16,18H,4,7,9,11-13H2,1-3H3,(H,22,26).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 53085786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).