2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole

C16H19BrN2S — CID 79839553

IUPAC2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole
SMILESCc1sc(N2CCCCCC2)nc1-c1ccccc1Br
InChIInChI=1S/C16H19BrN2S/c1-12-15(13-8-4-5-9-14(13)17)18-16(20-12)19-10-6-2-3-7-11-19/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyUMVSTCSLSSWRFF-UHFFFAOYSA-N
MW351.31 g/mol
LogP5.26
Rot. Bonds2

About 2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole

2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole (PubChem CID 79839553) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole
PubChem CID79839553
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole
SMILESCc1sc(N2CCCCCC2)nc1-c1ccccc1Br
InChIInChI=1S/C16H19BrN2S/c1-12-15(13-8-4-5-9-14(13)17)18-16(20-12)19-10-6-2-3-7-11-19/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyUMVSTCSLSSWRFF-UHFFFAOYSA-N
XLogP5.26
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.31
LogP ≤ 55.26
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-(2-bromophenyl)-5-methyl-1,3-thiazole?
The IUPAC name of 2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole (CID 79839553) is 2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole?
The canonical SMILES for 2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole is Cc1sc(N2CCCCCC2)nc1-c1ccccc1Br.
What is the InChIKey of 2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole?
The InChIKey is UMVSTCSLSSWRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-12-15(13-8-4-5-9-14(13)17)18-16(20-12)19-10-6-2-3-7-11-19/h4-5,8-9H,2-3,6-7,10-11H2,1H3.
What are the key properties of 2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole?
2-(azepan-1-yl)-4-(2-bromophenyl)-5-methyl-1,3-thiazole has a molecular weight of 351.31 g/mol, XLogP of 5.26, 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-(2-bromophenyl)-5-methyl-1,3-thiazole is sourced from PubChem (CID 79839553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).