2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C13H20N2O2S — CID 79393406

IUPAC2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(N2CCCCCC2)sc1C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-9(2)10-11(12(16)17)18-13(14-10)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyIVAVWKAJURFPOB-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.35
Rot. Bonds3

About 2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 79393406) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID79393406
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(N2CCCCCC2)sc1C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-9(2)10-11(12(16)17)18-13(14-10)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyIVAVWKAJURFPOB-UHFFFAOYSA-N
XLogP3.35
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 79393406) is 2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(N2CCCCCC2)sc1C(=O)O.
What is the InChIKey of 2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is IVAVWKAJURFPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9(2)10-11(12(16)17)18-13(14-10)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79393406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).