3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid

C16H18N2O2S — CID 79156493

IUPAC3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(N3CCCCCC3)n2)c1
InChIInChI=1S/C16H18N2O2S/c19-15(20)13-7-5-6-12(10-13)14-11-21-16(17-14)18-8-3-1-2-4-9-18/h5-7,10-11H,1-4,8-9H2,(H,19,20)
InChIKeySHYUXKNTKXDOIJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.89
Rot. Bonds3

About 3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid

3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 79156493) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID79156493
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(N3CCCCCC3)n2)c1
InChIInChI=1S/C16H18N2O2S/c19-15(20)13-7-5-6-12(10-13)14-11-21-16(17-14)18-8-3-1-2-4-9-18/h5-7,10-11H,1-4,8-9H2,(H,19,20)
InChIKeySHYUXKNTKXDOIJ-UHFFFAOYSA-N
XLogP3.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-piperidin-1-yl-1,3-thiazol-4-yl)benzoic acid
CID 58256899
4-phenyl-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 3443960
3-bromo-N-[3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 1195316
4-bromo-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 4215740
2-methoxy-N-[3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]acetamide
CID 810541
4-(3-carboxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 18548742
3-(2-cycloheptyl-1,3-thiazol-4-yl)benzoic acid
CID 65399902
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
2-(4-fluorophenyl)-N-[3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]acetamide
CID 4267628
3-methyl-N-[3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]butanamide
CID 810349
N-[3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]nonanamide
CID 42663636
3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71454260

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid (CID 79156493) is 3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2csc(N3CCCCCC3)n2)c1.
What is the InChIKey of 3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is SHYUXKNTKXDOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-15(20)13-7-5-6-12(10-13)14-11-21-16(17-14)18-8-3-1-2-4-9-18/h5-7,10-11H,1-4,8-9H2,(H,19,20).
What are the key properties of 3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid?
3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 302.40 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 79156493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).