[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone

C21H36N4O3S — CID 42520757

IUPAC[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
SMILESCCCCn1c(CN2CCC(C(=O)N3CCCCC3)CC2)cnc1S(=O)(=O)CC
InChIInChI=1S/C21H36N4O3S/c1-3-5-13-25-19(16-22-21(25)29(27,28)4-2)17-23-14-9-18(10-15-23)20(26)24-11-7-6-8-12-24/h16,18H,3-15,17H2,1-2H3
InChIKeyVCZOYCGKUAAGRW-UHFFFAOYSA-N
MW424.61 g/mol
LogP2.70
Rot. Bonds8

About [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone

[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 42520757) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
PubChem CID42520757
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC Name[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
SMILESCCCCn1c(CN2CCC(C(=O)N3CCCCC3)CC2)cnc1S(=O)(=O)CC
InChIInChI=1S/C21H36N4O3S/c1-3-5-13-25-19(16-22-21(25)29(27,28)4-2)17-23-14-9-18(10-15-23)20(26)24-11-7-6-8-12-24/h16,18H,3-15,17H2,1-2H3
InChIKeyVCZOYCGKUAAGRW-UHFFFAOYSA-N
XLogP2.70
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(cyclobutylcarbonyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxamide
CID 72846373
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CID 45199276
Sdccgsbi-0114825.P001
CID 28394144
1-acetyl-4-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,4-diazepane
CID 25274489
4-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,4-diazepane-1-carbaldehyde
CID 28230573
4-(1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)thiomorpholine
CID 28310699
2-(4-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)-N-isopropylacetamide
CID 28666213
1-isopropyl-4-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}piperazine
CID 30673978
1-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-methylpiperidine
CID 42196262
5-{[{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone
CID 45170410
4-[(1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]morpholine
CID 45189550
N-[(1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]acetamide
CID 45190169

Frequently Asked Questions

What is the IUPAC name of [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone (CID 42520757) is [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone is CCCCn1c(CN2CCC(C(=O)N3CCCCC3)CC2)cnc1S(=O)(=O)CC.
What is the InChIKey of [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is VCZOYCGKUAAGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-3-5-13-25-19(16-22-21(25)29(27,28)4-2)17-23-14-9-18(10-15-23)20(26)24-11-7-6-8-12-24/h16,18H,3-15,17H2,1-2H3.
What are the key properties of [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone?
[1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 424.61 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 42520757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).