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

C15H23N3S — CID 82435508

IUPAC2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
SMILESCC(C)c1nc(CCN2CCCCCC2)sc1C#N
InChIInChI=1S/C15H23N3S/c1-12(2)15-13(11-16)19-14(17-15)7-10-18-8-5-3-4-6-9-18/h12H,3-10H2,1-2H3
InChIKeySUWJENWYWQPOES-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.56
Rot. Bonds4

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

2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile (PubChem CID 82435508) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
PubChem CID82435508
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
SMILESCC(C)c1nc(CCN2CCCCCC2)sc1C#N
InChIInChI=1S/C15H23N3S/c1-12(2)15-13(11-16)19-14(17-15)7-10-18-8-5-3-4-6-9-18/h12H,3-10H2,1-2H3
InChIKeySUWJENWYWQPOES-UHFFFAOYSA-N
XLogP3.56
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile
CID 82427753
4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carbonitrile
CID 82427633
1-[4-propan-2-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]ethanamine
CID 82435434
2-[(4-methylpiperidin-1-yl)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
CID 82435296
2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile
CID 82433582
2-(azepan-1-ylmethyl)-4-methyl-1,3-thiazole-5-carbonitrile
CID 82427769
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
1-[4-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]ethanamine
CID 82435252
4-cyclopropyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
CID 82437848
1-[2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazol-5-yl]ethanamine
CID 82430846

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile (CID 82435508) is 2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile is CC(C)c1nc(CCN2CCCCCC2)sc1C#N.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile?
The InChIKey is SUWJENWYWQPOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-12(2)15-13(11-16)19-14(17-15)7-10-18-8-5-3-4-6-9-18/h12H,3-10H2,1-2H3.
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile?
2-[2-(azepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile has a molecular weight of 277.44 g/mol, XLogP of 3.56, 4 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-propan-2-yl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82435508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).