1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine

C20H27NS — CID 10245081

IUPAC1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine
SMILESC[C@H]1CCC[C@](c2cc3ccccc3s2)(N2CCCCC2)C1
InChIInChI=1S/C20H27NS/c1-16-8-7-11-20(15-16,21-12-5-2-6-13-21)19-14-17-9-3-4-10-18(17)22-19/h3-4,9-10,14,16H,2,5-8,11-13,15H2,1H3/t16-,20-/m0/s1
InChIKeyPSRDBELHFNMTRV-JXFKEZNVSA-N
MW313.51 g/mol
LogP5.79
Rot. Bonds2

About 1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine

1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine (PubChem CID 10245081) has the molecular formula C20H27NS and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine.

Molecular Properties

Compound Name1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine
PubChem CID10245081
Molecular FormulaC20H27NS
Molecular Weight313.51 g/mol
Exact Mass313.19
IUPAC Name1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine
SMILESC[C@H]1CCC[C@](c2cc3ccccc3s2)(N2CCCCC2)C1
InChIInChI=1S/C20H27NS/c1-16-8-7-11-20(15-16,21-12-5-2-6-13-21)19-14-17-9-3-4-10-18(17)22-19/h3-4,9-10,14,16H,2,5-8,11-13,15H2,1H3/t16-,20-/m0/s1
InChIKeyPSRDBELHFNMTRV-JXFKEZNVSA-N
XLogP5.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine?
The IUPAC name of 1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine (CID 10245081) is 1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine.
What is the SMILES notation for 1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine?
The canonical SMILES for 1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine is C[C@H]1CCC[C@](c2cc3ccccc3s2)(N2CCCCC2)C1.
What is the InChIKey of 1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine?
The InChIKey is PSRDBELHFNMTRV-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H27NS/c1-16-8-7-11-20(15-16,21-12-5-2-6-13-21)19-14-17-9-3-4-10-18(17)22-19/h3-4,9-10,14,16H,2,5-8,11-13,15H2,1H3/t16-,20-/m0/s1.
What are the key properties of 1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine?
1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine has a molecular weight of 313.51 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine is sourced from PubChem (CID 10245081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).