1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile

C12H13ClN2OS — CID 116837824

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile
SMILESN#CC1CCC(=O)N(CCc2ccc(Cl)s2)C1
InChIInChI=1S/C12H13ClN2OS/c13-11-3-2-10(17-11)5-6-15-8-9(7-14)1-4-12(15)16/h2-3,9H,1,4-6,8H2
InChIKeyFBNVAYMCLPZMMA-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.71
Rot. Bonds3

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile

1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile (PubChem CID 116837824) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile
PubChem CID116837824
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile
SMILESN#CC1CCC(=O)N(CCc2ccc(Cl)s2)C1
InChIInChI=1S/C12H13ClN2OS/c13-11-3-2-10(17-11)5-6-15-8-9(7-14)1-4-12(15)16/h2-3,9H,1,4-6,8H2
InChIKeyFBNVAYMCLPZMMA-UHFFFAOYSA-N
XLogP2.71
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5-chlorothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carbonitrile
CID 106039785
1-[2-(2,4-difluorophenyl)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116837830
1-[(5-chlorothiophen-2-yl)methyl]piperidine-4-carbonitrile
CID 48940786
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylamino)pyrrolidin-2-one
CID 106039908
1-[2-(5-chlorothiophen-2-yl)ethyl]piperidin-2-imine
CID 106033706
2-[2-(5-chlorothiophen-2-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 106043649
1-[2-(2-bromophenoxy)ethyl]-6-oxopiperidine-3-carbonitrile
CID 116820351
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(propan-2-ylamino)pyrrolidin-2-one
CID 106039892
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(ethylamino)piperidin-2-one
CID 114139676
4-(5-chlorothiophen-2-yl)butanenitrile
CID 82075240
1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea
CID 124843699
1-[(2,4-dimethylphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837935

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile (CID 116837824) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile is N#CC1CCC(=O)N(CCc2ccc(Cl)s2)C1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile?
The InChIKey is FBNVAYMCLPZMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c13-11-3-2-10(17-11)5-6-15-8-9(7-14)1-4-12(15)16/h2-3,9H,1,4-6,8H2.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile?
1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile has a molecular weight of 268.77 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-6-oxopiperidine-3-carbonitrile is sourced from PubChem (CID 116837824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).