2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile

C13H19N3S — CID 82515282

IUPAC2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile
SMILESCC1CCCN(CCc2nc(CC#N)cs2)C1
InChIInChI=1S/C13H19N3S/c1-11-3-2-7-16(9-11)8-5-13-15-12(4-6-14)10-17-13/h10-11H,2-5,7-9H2,1H3
InChIKeyDJOPRGSAGHRHNE-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.48
Rot. Bonds4

About 2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile

2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile (PubChem CID 82515282) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile
PubChem CID82515282
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile
SMILESCC1CCCN(CCc2nc(CC#N)cs2)C1
InChIInChI=1S/C13H19N3S/c1-11-3-2-7-16(9-11)8-5-13-15-12(4-6-14)10-17-13/h10-11H,2-5,7-9H2,1H3
InChIKeyDJOPRGSAGHRHNE-UHFFFAOYSA-N
XLogP2.48
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetonitrile
CID 82515543
2-[2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-4-yl]acetonitrile
CID 82515340
N-methyl-1-[2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 82193978
N-methyl-1-[2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-4-yl]methanamine
CID 82193993
[2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]methanamine
CID 82515255
2-(2-propyl-1,3-thiazol-4-yl)acetonitrile
CID 62929491
2-(2-ethyl-1,3-thiazol-4-yl)-N-[3-(3-methylpiperidin-1-yl)propyl]acetamide
CID 86832223
1-[2-[2-(3-methylpiperidin-1-yl)ethyl]-4-propan-2-yl-1,3-thiazol-5-yl]ethanamine
CID 82435460
2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile
CID 82135670
2-[4-cyclopropyl-2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82437647
N-methyl-1-[4-[(4-methylazepan-1-yl)methyl]-1,3-thiazol-2-yl]methanamine
CID 63626664
2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carbonitrile
CID 82515352

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile (CID 82515282) is 2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile is CC1CCCN(CCc2nc(CC#N)cs2)C1.
What is the InChIKey of 2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is DJOPRGSAGHRHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-11-3-2-7-16(9-11)8-5-13-15-12(4-6-14)10-17-13/h10-11H,2-5,7-9H2,1H3.
What are the key properties of 2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile?
2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 249.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 82515282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).