5-(azepan-1-yl)thiadiazole-4-carboxylic acid

C9H13N3O2S — CID 82391357

IUPAC5-(azepan-1-yl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1N1CCCCCC1
InChIInChI=1S/C9H13N3O2S/c13-9(14)7-8(15-11-10-7)12-5-3-1-2-4-6-12/h1-6H2,(H,13,14)
InChIKeyXGRQPADKTCVNBH-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.62
Rot. Bonds2

About 5-(azepan-1-yl)thiadiazole-4-carboxylic acid

5-(azepan-1-yl)thiadiazole-4-carboxylic acid (PubChem CID 82391357) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 5-(azepan-1-yl)thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(azepan-1-yl)thiadiazole-4-carboxylic acid
PubChem CID82391357
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name5-(azepan-1-yl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1N1CCCCCC1
InChIInChI=1S/C9H13N3O2S/c13-9(14)7-8(15-11-10-7)12-5-3-1-2-4-6-12/h1-6H2,(H,13,14)
InChIKeyXGRQPADKTCVNBH-UHFFFAOYSA-N
XLogP1.62
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)thiadiazole-4-carboxylic acid?
The IUPAC name of 5-(azepan-1-yl)thiadiazole-4-carboxylic acid (CID 82391357) is 5-(azepan-1-yl)thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-(azepan-1-yl)thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-(azepan-1-yl)thiadiazole-4-carboxylic acid is O=C(O)c1nnsc1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)thiadiazole-4-carboxylic acid?
The InChIKey is XGRQPADKTCVNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c13-9(14)7-8(15-11-10-7)12-5-3-1-2-4-6-12/h1-6H2,(H,13,14).
What are the key properties of 5-(azepan-1-yl)thiadiazole-4-carboxylic acid?
5-(azepan-1-yl)thiadiazole-4-carboxylic acid has a molecular weight of 227.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)thiadiazole-4-carboxylic acid is sourced from PubChem (CID 82391357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).