4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid

C10H13N3O3S — CID 117214909

IUPAC4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid
SMILESO=C(O)c1snnc1C(=O)N1CCCCCC1
InChIInChI=1S/C10H13N3O3S/c14-9(13-5-3-1-2-4-6-13)7-8(10(15)16)17-12-11-7/h1-6H2,(H,15,16)
InChIKeyXMIULIDHPHRMGZ-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.25
Rot. Bonds2

About 4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid

4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid (PubChem CID 117214909) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid
PubChem CID117214909
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid
SMILESO=C(O)c1snnc1C(=O)N1CCCCCC1
InChIInChI=1S/C10H13N3O3S/c14-9(13-5-3-1-2-4-6-13)7-8(10(15)16)17-12-11-7/h1-6H2,(H,15,16)
InChIKeyXMIULIDHPHRMGZ-UHFFFAOYSA-N
XLogP1.25
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(morpholine-4-carbonyl)thiadiazole-5-carboxylic acid
CID 117214913
(4-aminothiadiazol-5-yl)-(azepan-1-yl)methanone
CID 117214630
1-(4-propylthiadiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 65206261
tert-butyl N-[4-(azocane-1-carbonyl)thiadiazol-5-yl]carbamate
CID 75425993
[4-(4-bromophenyl)thiadiazol-5-yl]-piperidin-1-ylmethanone
CID 100751028
[5-(4-chlorophenyl)sulfinylthiadiazol-4-yl]-piperidin-1-ylmethanone
CID 1486986
4-(cyclopentylcarbamoyl)thiadiazole-5-carboxylic acid
CID 117214899
5-pyrrolidin-1-ylthiadiazole-4-carboxylic acid
CID 82397865
[4-(4-bromophenyl)thiadiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 100751023
1-(4-propylthiadiazole-5-carbonyl)piperidine-3-carbothioamide
CID 65205177
5-(azepan-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214540
(3S)-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124512511

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid?
The IUPAC name of 4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid (CID 117214909) is 4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid.
What is the SMILES notation for 4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid?
The canonical SMILES for 4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid is O=C(O)c1snnc1C(=O)N1CCCCCC1.
What is the InChIKey of 4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid?
The InChIKey is XMIULIDHPHRMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c14-9(13-5-3-1-2-4-6-13)7-8(10(15)16)17-12-11-7/h1-6H2,(H,15,16).
What are the key properties of 4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid?
4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid has a molecular weight of 255.30 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)thiadiazole-5-carboxylic acid is sourced from PubChem (CID 117214909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).