1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile

C12H13ClN2OS — CID 86286780

IUPAC1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile
SMILESCC1(C#N)CCCN(C(=O)c2sccc2Cl)C1
InChIInChI=1S/C12H13ClN2OS/c1-12(7-14)4-2-5-15(8-12)11(16)10-9(13)3-6-17-10/h3,6H,2,4-5,8H2,1H3
InChIKeyHNWVQAJEHAEJMJ-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.17
Rot. Bonds1

About 1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile

1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile (PubChem CID 86286780) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile
PubChem CID86286780
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile
SMILESCC1(C#N)CCCN(C(=O)c2sccc2Cl)C1
InChIInChI=1S/C12H13ClN2OS/c1-12(7-14)4-2-5-15(8-12)11(16)10-9(13)3-6-17-10/h3,6H,2,4-5,8H2,1H3
InChIKeyHNWVQAJEHAEJMJ-UHFFFAOYSA-N
XLogP3.17
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile
CID 90650999
(3-bromothiophen-2-yl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874812
4-(3-chlorothiophene-2-carbonyl)morpholine-2-carbonitrile
CID 80644121
(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone
CID 135087346
(5R)-2-(3-chlorothiophene-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42119648
(3-chlorothiophen-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300132
(3-chlorothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671123
(3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile
CID 99974497
4-(3-chlorothiophene-2-carbonyl)piperazine-2,6-dione
CID 80642231
(3-aminothiophen-2-yl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107390298
(3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile
CID 99934268
(3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone
CID 80641309

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile?
The IUPAC name of 1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile (CID 86286780) is 1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile.
What is the SMILES notation for 1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile?
The canonical SMILES for 1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile is CC1(C#N)CCCN(C(=O)c2sccc2Cl)C1.
What is the InChIKey of 1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile?
The InChIKey is HNWVQAJEHAEJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-12(7-14)4-2-5-15(8-12)11(16)10-9(13)3-6-17-10/h3,6H,2,4-5,8H2,1H3.
What are the key properties of 1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile?
1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile has a molecular weight of 268.77 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile is sourced from PubChem (CID 86286780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).