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

C15H18N2S — CID 976214

IUPAC2-(azepan-1-yl)-4-phenyl-1,3-thiazole
SMILESc1ccc(-c2csc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C15H18N2S/c1-2-7-11-17(10-6-1)15-16-14(12-18-15)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2
InChIKeyJBSAJONOVKCGOQ-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.19
Rot. Bonds2

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

2-(azepan-1-yl)-4-phenyl-1,3-thiazole (PubChem CID 976214) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-phenyl-1,3-thiazole
PubChem CID976214
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name2-(azepan-1-yl)-4-phenyl-1,3-thiazole
SMILESc1ccc(-c2csc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C15H18N2S/c1-2-7-11-17(10-6-1)15-16-14(12-18-15)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2
InChIKeyJBSAJONOVKCGOQ-UHFFFAOYSA-N
XLogP4.19
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.19
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-phenyl-1,3-thiazole?
The IUPAC name of 2-(azepan-1-yl)-4-phenyl-1,3-thiazole (CID 976214) is 2-(azepan-1-yl)-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-(azepan-1-yl)-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-(azepan-1-yl)-4-phenyl-1,3-thiazole is c1ccc(-c2csc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-4-phenyl-1,3-thiazole?
The InChIKey is JBSAJONOVKCGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-2-7-11-17(10-6-1)15-16-14(12-18-15)13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2.
What are the key properties of 2-(azepan-1-yl)-4-phenyl-1,3-thiazole?
2-(azepan-1-yl)-4-phenyl-1,3-thiazole has a molecular weight of 258.39 g/mol, XLogP of 4.19, 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-phenyl-1,3-thiazole is sourced from PubChem (CID 976214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).