2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole

C15H17ClN2S — CID 802592

IUPAC2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole
SMILESClc1ccc(-c2csc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C15H17ClN2S/c16-13-7-5-12(6-8-13)14-11-19-15(17-14)18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10H2
InChIKeyLRYRDTQKQZRNSE-UHFFFAOYSA-N
MW292.83 g/mol
LogP4.84
Rot. Bonds2

About 2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole

2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole (PubChem CID 802592) has the molecular formula C15H17ClN2S and a molecular weight of 292.83 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole
PubChem CID802592
Molecular FormulaC15H17ClN2S
Molecular Weight292.83 g/mol
Exact Mass292.08
IUPAC Name2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole
SMILESClc1ccc(-c2csc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C15H17ClN2S/c16-13-7-5-12(6-8-13)14-11-19-15(17-14)18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10H2
InChIKeyLRYRDTQKQZRNSE-UHFFFAOYSA-N
XLogP4.84
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.83
LogP ≤ 54.84
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)-4-(4-chlorophenyl)-1,3-thiazole?
The IUPAC name of 2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole (CID 802592) is 2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole?
The canonical SMILES for 2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole is Clc1ccc(-c2csc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole?
The InChIKey is LRYRDTQKQZRNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S/c16-13-7-5-12(6-8-13)14-11-19-15(17-14)18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10H2.
What are the key properties of 2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole?
2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole has a molecular weight of 292.83 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-(4-chlorophenyl)-1,3-thiazole is sourced from PubChem (CID 802592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).