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

C20H29N3O3S2 — CID 26407964

IUPAC[(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone
SMILESCCCCn1c(CN2CCC[C@@H](C(=O)c3cccs3)C2)cnc1S(=O)(=O)CC
InChIInChI=1S/C20H29N3O3S2/c1-3-5-11-23-17(13-21-20(23)28(25,26)4-2)15-22-10-6-8-16(14-22)19(24)18-9-7-12-27-18/h7,9,12-13,16H,3-6,8,10-11,14-15H2,1-2H3/t16-/m1/s1
InChIKeyZZJSUZAOYMCJMV-MRXNPFEDSA-N
MW423.60 g/mol
LogP3.63
Rot. Bonds9

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

[(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone (PubChem CID 26407964) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is [(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone
PubChem CID26407964
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC Name[(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone
SMILESCCCCn1c(CN2CCC[C@@H](C(=O)c3cccs3)C2)cnc1S(=O)(=O)CC
InChIInChI=1S/C20H29N3O3S2/c1-3-5-11-23-17(13-21-20(23)28(25,26)4-2)15-22-10-6-8-16(14-22)19(24)18-9-7-12-27-18/h7,9,12-13,16H,3-6,8,10-11,14-15H2,1-2H3/t16-/m1/s1
InChIKeyZZJSUZAOYMCJMV-MRXNPFEDSA-N
XLogP3.63
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(3S)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 26407966
[(3S)-1-[(1-propan-2-ylimidazol-2-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 95215186
N-methyl-4-[[3-(thiophene-2-carbonyl)piperidin-1-yl]methyl]benzenesulfonamide
CID 56876296
1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45205196
(3R)-1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-3-propoxypiperidine
CID 42196986
1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-4-methylpiperazine
CID 29087003
[1-[3-(tetrazol-1-yl)propyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 135099465
(8aS)-2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124838678
(3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine
CID 51635946
1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
CID 45197091
[1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 135119352
[(3R)-1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 42516668

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone (CID 26407964) is [(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone is CCCCn1c(CN2CCC[C@@H](C(=O)c3cccs3)C2)cnc1S(=O)(=O)CC.
What is the InChIKey of [(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is ZZJSUZAOYMCJMV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-3-5-11-23-17(13-21-20(23)28(25,26)4-2)15-22-10-6-8-16(14-22)19(24)18-9-7-12-27-18/h7,9,12-13,16H,3-6,8,10-11,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of [(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone?
[(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 423.60 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 26407964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).