2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid

C15H22N2O3S — CID 116697187

IUPAC2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)C1CCCN(C(=O)c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)10-5-4-7-17(8-6-10)13(18)12-16-11(9-21-12)14(19)20/h9-10H,4-8H2,1-3H3,(H,19,20)
InChIKeyLOEKVLYYMCCLGV-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.13
Rot. Bonds2

About 2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid

2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 116697187) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid
PubChem CID116697187
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)C1CCCN(C(=O)c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)10-5-4-7-17(8-6-10)13(18)12-16-11(9-21-12)14(19)20/h9-10H,4-8H2,1-3H3,(H,19,20)
InChIKeyLOEKVLYYMCCLGV-UHFFFAOYSA-N
XLogP3.13
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-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

Related Compounds

2-(4-ethylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116697184
2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568577
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-tert-butylazepan-1-yl)methanone;hydrochloride
CID 119787768
2-(4-tert-butylpiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116696809
2-(4-cyclopentylpiperazine-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116697045
2-(3-hydroxypyrrolidine-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116697079
2-(4-tert-butylazepane-1-carbonyl)pyridine-4-carboxylic acid
CID 122055710
(4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone
CID 80618084
[(4R)-4-tert-butylazepan-1-yl]-pyrimidin-5-ylmethanone
CID 125137843
(4-tert-butylazepan-1-yl)-(1-methylimidazol-4-yl)methanone
CID 118771341
(5-bromo-4-methylthiophen-2-yl)-(4-tert-butylazepan-1-yl)methanone
CID 79987284
(4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone
CID 107980470

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid (CID 116697187) is 2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid is CC(C)(C)C1CCCN(C(=O)c2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is LOEKVLYYMCCLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-15(2,3)10-5-4-7-17(8-6-10)13(18)12-16-11(9-21-12)14(19)20/h9-10H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid?
2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).