(3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one

C21H29NO2S — CID 141318434

IUPAC(3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one
SMILESCC(C)(C)C#Cc1cc(N2C(=O)[C@@H](O)CCC2C2CCCCC2)cs1
InChIInChI=1S/C21H29NO2S/c1-21(2,3)12-11-17-13-16(14-25-17)22-18(9-10-19(23)20(22)24)15-7-5-4-6-8-15/h13-15,18-19,23H,4-10H2,1-3H3/t18?,19-/m0/s1
InChIKeyRTSBAYWRCQEXTQ-GGYWPGCISA-N
MW359.54 g/mol
LogP4.58
Rot. Bonds2

About (3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one

(3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one (PubChem CID 141318434) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is (3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name(3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one
PubChem CID141318434
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Name(3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one
SMILESCC(C)(C)C#Cc1cc(N2C(=O)[C@@H](O)CCC2C2CCCCC2)cs1
InChIInChI=1S/C21H29NO2S/c1-21(2,3)12-11-17-13-16(14-25-17)22-18(9-10-19(23)20(22)24)15-7-5-4-6-8-15/h13-15,18-19,23H,4-10H2,1-3H3/t18?,19-/m0/s1
InChIKeyRTSBAYWRCQEXTQ-GGYWPGCISA-N
XLogP4.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one?
The IUPAC name of (3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one (CID 141318434) is (3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for (3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one?
The canonical SMILES for (3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one is CC(C)(C)C#Cc1cc(N2C(=O)[C@@H](O)CCC2C2CCCCC2)cs1.
What is the InChIKey of (3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one?
The InChIKey is RTSBAYWRCQEXTQ-GGYWPGCISA-N. The full InChI is InChI=1S/C21H29NO2S/c1-21(2,3)12-11-17-13-16(14-25-17)22-18(9-10-19(23)20(22)24)15-7-5-4-6-8-15/h13-15,18-19,23H,4-10H2,1-3H3/t18?,19-/m0/s1.
What are the key properties of (3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one?
(3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one has a molecular weight of 359.54 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-cyclohexyl-1-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 141318434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).