2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid

C14H20N2O3S — CID 104771717

IUPAC2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid
SMILESCCCN1C(=O)CCCC(C(=O)O)C1c1nc(C)cs1
InChIInChI=1S/C14H20N2O3S/c1-3-7-16-11(17)6-4-5-10(14(18)19)12(16)13-15-9(2)8-20-13/h8,10,12H,3-7H2,1-2H3,(H,18,19)
InChIKeyLOWZXUDLAXZSMA-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.62
Rot. Bonds4

About 2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid

2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid (PubChem CID 104771717) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid
PubChem CID104771717
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid
SMILESCCCN1C(=O)CCCC(C(=O)O)C1c1nc(C)cs1
InChIInChI=1S/C14H20N2O3S/c1-3-7-16-11(17)6-4-5-10(14(18)19)12(16)13-15-9(2)8-20-13/h8,10,12H,3-7H2,1-2H3,(H,18,19)
InChIKeyLOWZXUDLAXZSMA-UHFFFAOYSA-N
XLogP2.62
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid?
The IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid (CID 104771717) is 2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid is CCCN1C(=O)CCCC(C(=O)O)C1c1nc(C)cs1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid?
The InChIKey is LOWZXUDLAXZSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-7-16-11(17)6-4-5-10(14(18)19)12(16)13-15-9(2)8-20-13/h8,10,12H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid?
2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-2-yl)-7-oxo-1-propylazepane-3-carboxylic acid is sourced from PubChem (CID 104771717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).