[1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate

C22H29NO2S — CID 10429320

IUPAC[1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate
SMILESCC(=O)OCC1CCCN(C2(c3cc4ccccc4s3)CCCCC2)C1
InChIInChI=1S/C22H29NO2S/c1-17(24)25-16-18-8-7-13-23(15-18)22(11-5-2-6-12-22)21-14-19-9-3-4-10-20(19)26-21/h3-4,9-10,14,18H,2,5-8,11-13,15-16H2,1H3
InChIKeyKQWLYUUJYNUUID-UHFFFAOYSA-N
MW371.55 g/mol
LogP5.34
Rot. Bonds4

About [1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate

[1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate (PubChem CID 10429320) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is [1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate
PubChem CID10429320
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name[1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate
SMILESCC(=O)OCC1CCCN(C2(c3cc4ccccc4s3)CCCCC2)C1
InChIInChI=1S/C22H29NO2S/c1-17(24)25-16-18-8-7-13-23(15-18)22(11-5-2-6-12-22)21-14-19-9-3-4-10-20(19)26-21/h3-4,9-10,14,18H,2,5-8,11-13,15-16H2,1H3
InChIKeyKQWLYUUJYNUUID-UHFFFAOYSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,3S)-1-(1-benzothiophen-2-yl)-3-methylcyclohexyl]piperidine
CID 10245081
1-[4-(1-benzothiophen-2-yl)thian-4-yl]piperidine
CID 10805468
1-[1-(1-benzothiophen-2-yl)cyclohexyl]-4-(2-chloroethyl)piperazine
CID 10618690
2-[(3R)-1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]acetamide
CID 97160286
1-[1-(1-benzothiophen-2-yl)cyclohexyl]imidazolidin-2-one
CID 10424894
1-(1-benzothiophen-2-yl)-N-(cyclopropylmethyl)cyclohexan-1-amine
CID 10424083
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
N-[1-(1-benzothiophen-2-yl)cyclohexyl]propanamide
CID 10266083
1-[1-(1-benzothiophen-2-yl)cyclobutyl]propan-1-one
CID 174424809
methyl (3S)-1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919503
[3-(2-aminoethyl)piperidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 120727554
[1-[1-(1-benzothiophen-2-yl)ethyl]piperidin-3-yl]methanamine
CID 114910251

Frequently Asked Questions

What is the IUPAC name of [1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate?
The IUPAC name of [1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate (CID 10429320) is [1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate.
What is the SMILES notation for [1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate?
The canonical SMILES for [1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate is CC(=O)OCC1CCCN(C2(c3cc4ccccc4s3)CCCCC2)C1.
What is the InChIKey of [1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate?
The InChIKey is KQWLYUUJYNUUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-17(24)25-16-18-8-7-13-23(15-18)22(11-5-2-6-12-22)21-14-19-9-3-4-10-20(19)26-21/h3-4,9-10,14,18H,2,5-8,11-13,15-16H2,1H3.
What are the key properties of [1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate?
[1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate has a molecular weight of 371.55 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidin-3-yl]methyl acetate is sourced from PubChem (CID 10429320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).