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

C15H17BrN2S — CID 838339

IUPAC2-(azepan-1-yl)-4-(4-bromophenyl)-1,3-thiazole
SMILESBrc1ccc(-c2csc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C15H17BrN2S/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
InChIKeyPDGLKTMXTPKGQM-UHFFFAOYSA-N
MW337.29 g/mol
LogP4.95
Rot. Bonds2

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

2-(azepan-1-yl)-4-(4-bromophenyl)-1,3-thiazole (PubChem CID 838339) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(4-bromophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-(4-bromophenyl)-1,3-thiazole
PubChem CID838339
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name2-(azepan-1-yl)-4-(4-bromophenyl)-1,3-thiazole
SMILESBrc1ccc(-c2csc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C15H17BrN2S/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
InChIKeyPDGLKTMXTPKGQM-UHFFFAOYSA-N
XLogP4.95
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 54.95
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-bromophenyl)-1,3-thiazole?
The IUPAC name of 2-(azepan-1-yl)-4-(4-bromophenyl)-1,3-thiazole (CID 838339) is 2-(azepan-1-yl)-4-(4-bromophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(azepan-1-yl)-4-(4-bromophenyl)-1,3-thiazole?
The canonical SMILES for 2-(azepan-1-yl)-4-(4-bromophenyl)-1,3-thiazole is Brc1ccc(-c2csc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-4-(4-bromophenyl)-1,3-thiazole?
The InChIKey is PDGLKTMXTPKGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/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-bromophenyl)-1,3-thiazole?
2-(azepan-1-yl)-4-(4-bromophenyl)-1,3-thiazole has a molecular weight of 337.29 g/mol, XLogP of 4.95, 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-bromophenyl)-1,3-thiazole is sourced from PubChem (CID 838339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).