2-(azepan-1-yl)-5-chloro-1,3-thiazole

C9H13ClN2S — CID 117260281

IUPAC2-(azepan-1-yl)-5-chloro-1,3-thiazole
SMILESClc1cnc(N2CCCCCC2)s1
InChIInChI=1S/C9H13ClN2S/c10-8-7-11-9(13-8)12-5-3-1-2-4-6-12/h7H,1-6H2
InChIKeyQSPRZVWKYGBSKX-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.18
Rot. Bonds1

About 2-(azepan-1-yl)-5-chloro-1,3-thiazole

2-(azepan-1-yl)-5-chloro-1,3-thiazole (PubChem CID 117260281) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-chloro-1,3-thiazole.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-chloro-1,3-thiazole
PubChem CID117260281
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name2-(azepan-1-yl)-5-chloro-1,3-thiazole
SMILESClc1cnc(N2CCCCCC2)s1
InChIInChI=1S/C9H13ClN2S/c10-8-7-11-9(13-8)12-5-3-1-2-4-6-12/h7H,1-6H2
InChIKeyQSPRZVWKYGBSKX-UHFFFAOYSA-N
XLogP3.18
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-chloro-1,3-thiazole?
The IUPAC name of 2-(azepan-1-yl)-5-chloro-1,3-thiazole (CID 117260281) is 2-(azepan-1-yl)-5-chloro-1,3-thiazole.
What is the SMILES notation for 2-(azepan-1-yl)-5-chloro-1,3-thiazole?
The canonical SMILES for 2-(azepan-1-yl)-5-chloro-1,3-thiazole is Clc1cnc(N2CCCCCC2)s1.
What is the InChIKey of 2-(azepan-1-yl)-5-chloro-1,3-thiazole?
The InChIKey is QSPRZVWKYGBSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c10-8-7-11-9(13-8)12-5-3-1-2-4-6-12/h7H,1-6H2.
What are the key properties of 2-(azepan-1-yl)-5-chloro-1,3-thiazole?
2-(azepan-1-yl)-5-chloro-1,3-thiazole has a molecular weight of 216.74 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-chloro-1,3-thiazole is sourced from PubChem (CID 117260281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).