[(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone

C18H24N2OS — CID 97042338

IUPAC[(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone
SMILESO=C([C@H]1CC=CCC1)N1CCC(CSc2ccccn2)CC1
InChIInChI=1S/C18H24N2OS/c21-18(16-6-2-1-3-7-16)20-12-9-15(10-13-20)14-22-17-8-4-5-11-19-17/h1-2,4-5,8,11,15-16H,3,6-7,9-10,12-14H2/t16-/m0/s1
InChIKeyGSBLGIGUFGJVQF-INIZCTEOSA-N
MW316.47 g/mol
LogP3.77
Rot. Bonds4

About [(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone

[(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone (PubChem CID 97042338) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is [(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone
PubChem CID97042338
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name[(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone
SMILESO=C([C@H]1CC=CCC1)N1CCC(CSc2ccccn2)CC1
InChIInChI=1S/C18H24N2OS/c21-18(16-6-2-1-3-7-16)20-12-9-15(10-13-20)14-22-17-8-4-5-11-19-17/h1-2,4-5,8,11,15-16H,3,6-7,9-10,12-14H2/t16-/m0/s1
InChIKeyGSBLGIGUFGJVQF-INIZCTEOSA-N
XLogP3.77
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(1-methylsulfonylpiperidin-4-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone
CID 71800707
2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone
CID 71800682
cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162626054
(4-aminopiperidin-1-yl)-cyclohex-3-en-1-ylmethanone
CID 43556220
cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone
CID 110221173
N-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxamide
CID 71800731
1-(4-benzylpiperidin-1-yl)-3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]propan-1-one
CID 45208663
1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
cyclohex-3-en-1-yl-(4-phenylmethoxypiperidin-1-yl)methanone
CID 86913113
cyclohex-3-en-1-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371831
cyclobutyl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672481
(4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone
CID 121022759

Frequently Asked Questions

What is the IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone (CID 97042338) is [(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone is O=C([C@H]1CC=CCC1)N1CCC(CSc2ccccn2)CC1.
What is the InChIKey of [(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone?
The InChIKey is GSBLGIGUFGJVQF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2OS/c21-18(16-6-2-1-3-7-16)20-12-9-15(10-13-20)14-22-17-8-4-5-11-19-17/h1-2,4-5,8,11,15-16H,3,6-7,9-10,12-14H2/t16-/m0/s1.
What are the key properties of [(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone?
[(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone has a molecular weight of 316.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 97042338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).