1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone

C17H27NO3S — CID 166300145

IUPAC1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone
SMILESC[C@@H]1CC[C@@H](C2CCCC2)CN1C(=O)CC1C=CS(=O)(=O)C1
InChIInChI=1S/C17H27NO3S/c1-13-6-7-16(15-4-2-3-5-15)11-18(13)17(19)10-14-8-9-22(20,21)12-14/h8-9,13-16H,2-7,10-12H2,1H3/t13-,14?,16-/m1/s1
InChIKeyMKYBYASBTFMROA-XRZAVGITSA-N
MW325.47 g/mol
LogP2.75
Rot. Bonds3

About 1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone

1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone (PubChem CID 166300145) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone
PubChem CID166300145
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone
SMILESC[C@@H]1CC[C@@H](C2CCCC2)CN1C(=O)CC1C=CS(=O)(=O)C1
InChIInChI=1S/C17H27NO3S/c1-13-6-7-16(15-4-2-3-5-15)11-18(13)17(19)10-14-8-9-22(20,21)12-14/h8-9,13-16H,2-7,10-12H2,1H3/t13-,14?,16-/m1/s1
InChIKeyMKYBYASBTFMROA-XRZAVGITSA-N
XLogP2.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylcyclohexyl)acetamide
CID 21179639
methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate
CID 7116289
2-[(1R)-cyclopent-2-en-1-yl]-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]ethanone
CID 100569387
2-cyclopentyl-1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]ethanone
CID 95157279
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone
CID 55433548
2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
CID 97110024
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 56887693
1-(2,5-dimethylpiperidin-1-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)ethanone
CID 80520954
2-cyclopent-2-en-1-yl-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 66213041
2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(1-phenyltetrazol-5-yl)methyl]acetamide
CID 99974098
6-methyl-1-(2-pyrrolidin-2-ylacetyl)piperidine-3-carboxamide
CID 61366636
(3S,6R)-1-(3-cyclopentylsulfonylpropanoyl)-6-methylpiperidine-3-carboxamide
CID 95148877

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone?
The IUPAC name of 1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone (CID 166300145) is 1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone.
What is the SMILES notation for 1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone?
The canonical SMILES for 1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone is C[C@@H]1CC[C@@H](C2CCCC2)CN1C(=O)CC1C=CS(=O)(=O)C1.
What is the InChIKey of 1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone?
The InChIKey is MKYBYASBTFMROA-XRZAVGITSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-13-6-7-16(15-4-2-3-5-15)11-18(13)17(19)10-14-8-9-22(20,21)12-14/h8-9,13-16H,2-7,10-12H2,1H3/t13-,14?,16-/m1/s1.
What are the key properties of 1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone?
1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone has a molecular weight of 325.47 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-cyclopentyl-2-methylpiperidin-1-yl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone is sourced from PubChem (CID 166300145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).