2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile

C13H19N3S — CID 82427753

IUPAC2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(CCN2CCCCCC2)sc1C#N
InChIInChI=1S/C13H19N3S/c1-11-12(10-14)17-13(15-11)6-9-16-7-4-2-3-5-8-16/h2-9H2,1H3
InChIKeyZWJVMEZPRDXFCJ-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.74
Rot. Bonds3

About 2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile

2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile (PubChem CID 82427753) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile
PubChem CID82427753
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(CCN2CCCCCC2)sc1C#N
InChIInChI=1S/C13H19N3S/c1-11-12(10-14)17-13(15-11)6-9-16-7-4-2-3-5-8-16/h2-9H2,1H3
InChIKeyZWJVMEZPRDXFCJ-UHFFFAOYSA-N
XLogP2.74
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carbonitrile
CID 82427633
2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile
CID 82427769
2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
CID 82435508
4-cyclopropyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
CID 82437863
4-tert-butyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
CID 82439578
2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
CID 82425098
4-cyclopropyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
CID 82437848
2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid
CID 82054979
2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carbonitrile
CID 82515352
2-methyl-N-[[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82427637
2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile
CID 82437911
N-tert-butyl-4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386499

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile (CID 82427753) is 2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile is Cc1nc(CCN2CCCCCC2)sc1C#N.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile?
The InChIKey is ZWJVMEZPRDXFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-11-12(10-14)17-13(15-11)6-9-16-7-4-2-3-5-8-16/h2-9H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile?
2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile has a molecular weight of 249.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82427753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).