1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone

C20H33N3O4S — CID 42461404

IUPAC1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
SMILESCOCCCn1c(CN2CCC[C@H](C(C)=O)C2)cnc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C20H33N3O4S/c1-16(24)17-7-5-10-22(14-17)15-18-13-21-20(23(18)11-6-12-27-2)28(25,26)19-8-3-4-9-19/h13,17,19H,3-12,14-15H2,1-2H3/t17-/m0/s1
InChIKeyDNKDGYRCSFRQKP-KRWDZBQOSA-N
MW411.57 g/mol
LogP2.44
Rot. Bonds9

About 1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone

1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone (PubChem CID 42461404) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
PubChem CID42461404
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Name1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
SMILESCOCCCn1c(CN2CCC[C@H](C(C)=O)C2)cnc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C20H33N3O4S/c1-16(24)17-7-5-10-22(14-17)15-18-13-21-20(23(18)11-6-12-27-2)28(25,26)19-8-3-4-9-19/h13,17,19H,3-12,14-15H2,1-2H3/t17-/m0/s1
InChIKeyDNKDGYRCSFRQKP-KRWDZBQOSA-N
XLogP2.44
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 30852802
(1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone
CID 45178170
1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-4-isopropylpiperazine
CID 28309810
(2R*,6S*)-4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 28389206
4-({1-(cyclohexylmethyl)-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)morpholine
CID 29085530
ethyl 1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate
CID 42097669
1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-methoxypiperidine
CID 42290040
[1-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-4-piperidinyl]methanol
CID 42512854
(4aS*,8aR*)-2-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}decahydroisoquinoline
CID 42519287
(1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone
CID 45171266
1-(1-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)ethanone
CID 45185699
1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-methylpiperidine
CID 45199569

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The IUPAC name of 1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone (CID 42461404) is 1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone is COCCCn1c(CN2CCC[C@H](C(C)=O)C2)cnc1S(=O)(=O)C1CCCC1.
What is the InChIKey of 1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone?
The InChIKey is DNKDGYRCSFRQKP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-16(24)17-7-5-10-22(14-17)15-18-13-21-20(23(18)11-6-12-27-2)28(25,26)19-8-3-4-9-19/h13,17,19H,3-12,14-15H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone?
1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone has a molecular weight of 411.57 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 42461404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).