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

C12H17N3S — CID 82425098

IUPAC2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(CCN2CCCCCC2)s1
InChIInChI=1S/C12H17N3S/c13-9-11-10-14-12(16-11)5-8-15-6-3-1-2-4-7-15/h10H,1-8H2
InChIKeyMRTAIYALVWEERJ-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.43
Rot. Bonds3

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

2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile (PubChem CID 82425098) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
PubChem CID82425098
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(CCN2CCCCCC2)s1
InChIInChI=1S/C12H17N3S/c13-9-11-10-14-12(16-11)5-8-15-6-3-1-2-4-7-15/h10H,1-8H2
InChIKeyMRTAIYALVWEERJ-UHFFFAOYSA-N
XLogP2.43
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile (CID 82425098) is 2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile is N#Cc1cnc(CCN2CCCCCC2)s1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is MRTAIYALVWEERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c13-9-11-10-14-12(16-11)5-8-15-6-3-1-2-4-7-15/h10H,1-8H2.
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile?
2-[2-(azepan-1-yl)ethyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 235.36 g/mol, XLogP of 2.43, 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]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82425098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).