2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid

C15H24N2O2S — CID 82227287

IUPAC2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1nc(CN2CCCCCC2)sc1C(=O)O
InChIInChI=1S/C15H24N2O2S/c1-2-3-8-12-14(15(18)19)20-13(16-12)11-17-9-6-4-5-7-10-17/h2-11H2,1H3,(H,18,19)
InChIKeyKRWLOXSBTQRRBD-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.56
Rot. Bonds6

About 2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid

2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82227287) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid
PubChem CID82227287
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1nc(CN2CCCCCC2)sc1C(=O)O
InChIInChI=1S/C15H24N2O2S/c1-2-3-8-12-14(15(18)19)20-13(16-12)11-17-9-6-4-5-7-10-17/h2-11H2,1H3,(H,18,19)
InChIKeyKRWLOXSBTQRRBD-UHFFFAOYSA-N
XLogP3.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid (CID 82227287) is 2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid is CCCCc1nc(CN2CCCCCC2)sc1C(=O)O.
What is the InChIKey of 2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KRWLOXSBTQRRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-2-3-8-12-14(15(18)19)20-13(16-12)11-17-9-6-4-5-7-10-17/h2-11H2,1H3,(H,18,19).
What are the key properties of 2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid?
2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 296.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).