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

C10H15N3O2S — CID 117214540

IUPAC5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1CN1CCCCCC1
InChIInChI=1S/C10H15N3O2S/c14-10(15)9-8(16-12-11-9)7-13-5-3-1-2-4-6-13/h1-7H2,(H,14,15)
InChIKeyUSVBVQNTZIIHBN-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.61
Rot. Bonds3

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

5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid (PubChem CID 117214540) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid
PubChem CID117214540
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1CN1CCCCCC1
InChIInChI=1S/C10H15N3O2S/c14-10(15)9-8(16-12-11-9)7-13-5-3-1-2-4-6-13/h1-7H2,(H,14,15)
InChIKeyUSVBVQNTZIIHBN-UHFFFAOYSA-N
XLogP1.61
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid?
The IUPAC name of 5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid (CID 117214540) is 5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid is O=C(O)c1nnsc1CN1CCCCCC1.
What is the InChIKey of 5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid?
The InChIKey is USVBVQNTZIIHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c14-10(15)9-8(16-12-11-9)7-13-5-3-1-2-4-6-13/h1-7H2,(H,14,15).
What are the key properties of 5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid?
5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid has a molecular weight of 241.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).