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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Related Compounds

1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine
CID 10805468
2-(1-azido-3-methylcyclohexyl)-1-benzothiophene
CID 10445901
1-[1-(1-benzothiophen-2-yl)cyclohexyl]-4-(2-chloroethyl)piperazine
CID 10618690
[1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate
CID 10429320
1-(1-benzothiophen-2-yl)-4-methylcyclohexan-1-ol
CID 10105986
1-[1-(1-benzothiophen-2-yl)cyclohexyl]imidazolidin-2-one
CID 10424894
(3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine
CID 126704852
1-(1-benzothiophen-2-yl)-N-(cyclopropylmethyl)cyclohexan-1-amine
CID 10424083
N-[1-(1-benzothiophen-2-yl)cyclohexyl]propanamide
CID 10266083
4-benzyl-1-(3-methyl-1-phenylcyclohexyl)piperidine
CID 10043314
3-phenyl-3-piperidin-1-ylcyclohexan-1-ol
CID 524773
2,2-bis(1-benzothiophen-2-yl)oxirane
CID 90390877

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).