1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone

C21H37N3O3S — CID 42196435

IUPAC1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
SMILESCCCCn1c(CN2CCC[C@@H](C(C)=O)C2)cnc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C21H37N3O3S/c1-5-6-12-24-20(16-23-11-7-10-19(15-23)18(4)25)14-22-21(24)28(26,27)13-8-9-17(2)3/h14,17,19H,5-13,15-16H2,1-4H3/t19-/m1/s1
InChIKeyQWIKNQAAPMMPDM-LJQANCHMSA-N
MW411.61 g/mol
LogP3.69
Rot. Bonds11

About 1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone

1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone (PubChem CID 42196435) has the molecular formula C21H37N3O3S and a molecular weight of 411.61 g/mol. Its IUPAC name is 1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
PubChem CID42196435
Molecular FormulaC21H37N3O3S
Molecular Weight411.61 g/mol
Exact Mass411.26
IUPAC Name1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
SMILESCCCCn1c(CN2CCC[C@@H](C(C)=O)C2)cnc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C21H37N3O3S/c1-5-6-12-24-20(16-23-11-7-10-19(15-23)18(4)25)14-22-21(24)28(26,27)13-8-9-17(2)3/h14,17,19H,5-13,15-16H2,1-4H3/t19-/m1/s1
InChIKeyQWIKNQAAPMMPDM-LJQANCHMSA-N
XLogP3.69
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone with MolForge

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Related Compounds

1-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinecarboxamide
CID 45199276
(1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone
CID 45178170
1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine
CID 77080723
({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethyl(methyl)amine
CID 25273955
1-acetyl-4-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,4-diazepane
CID 25274489
4-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)thiomorpholine
CID 28811598
1-isopropyl-4-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}piperazine
CID 30673978
({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)dimethylamine
CID 42097491
({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)isopropyl(methyl)amine
CID 42195234
1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-methylpiperidine
CID 42196262
N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-ethylethanamine
CID 42197608
1-butyl-2-[(4-methylpentyl)sulfonyl]-5-(1-pyrrolidinylmethyl)-1H-imidazole
CID 42460981

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The IUPAC name of 1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone (CID 42196435) is 1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The canonical SMILES for 1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone is CCCCn1c(CN2CCC[C@@H](C(C)=O)C2)cnc1S(=O)(=O)CCCC(C)C.
What is the InChIKey of 1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The InChIKey is QWIKNQAAPMMPDM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H37N3O3S/c1-5-6-12-24-20(16-23-11-7-10-19(15-23)18(4)25)14-22-21(24)28(26,27)13-8-9-17(2)3/h14,17,19H,5-13,15-16H2,1-4H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone?
1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone has a molecular weight of 411.61 g/mol, XLogP of 3.69, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 42196435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).