3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid

C11H14N2O3S — CID 117215216

IUPAC3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCCCCC2)ns1
InChIInChI=1S/C11H14N2O3S/c14-10(13-5-3-1-2-4-6-13)8-7-9(11(15)16)17-12-8/h7H,1-6H2,(H,15,16)
InChIKeyZHXFDHGNLDNIAB-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.86
Rot. Bonds2

About 3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid

3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid (PubChem CID 117215216) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid
PubChem CID117215216
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCCCCC2)ns1
InChIInChI=1S/C11H14N2O3S/c14-10(13-5-3-1-2-4-6-13)8-7-9(11(15)16)17-12-8/h7H,1-6H2,(H,15,16)
InChIKeyZHXFDHGNLDNIAB-UHFFFAOYSA-N
XLogP1.86
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 174867642
3-(Cyclopropylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215208
3-(Cyclobutylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215209
3-(Cyclopentylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215210
3-(Methylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215212
3-(Dimethylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215213
3-(Pyrrolidine-1-carbonyl)-1,2-thiazole-5-carboxylic acid
CID 117215214
3-(Piperidine-1-carbonyl)-1,2-thiazole-5-carboxylic acid
CID 117215215
3-(Piperazine-1-carbonyl)-1,2-thiazole-5-carboxylic acid
CID 117215217
3-(Morpholine-4-carbonyl)-1,2-thiazole-5-carboxylic acid
CID 117215218
3-(4-Methylpiperazine-1-carbonyl)-1,2-thiazole-5-carboxylic acid
CID 117215219
3-(Ethylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215245

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid (CID 117215216) is 3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid is O=C(O)c1cc(C(=O)N2CCCCCC2)ns1.
What is the InChIKey of 3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid?
The InChIKey is ZHXFDHGNLDNIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c14-10(13-5-3-1-2-4-6-13)8-7-9(11(15)16)17-12-8/h7H,1-6H2,(H,15,16).
What are the key properties of 3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid?
3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid has a molecular weight of 254.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117215216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).