5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide

C8H12ClN3O2S — CID 80617671

IUPAC5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C8H12ClN3O2S/c1-14-5-3-2-4-10-6(13)7-11-12-8(9)15-7/h2-5H2,1H3,(H,10,13)
InChIKeyVYIMYDNYKPQPRO-UHFFFAOYSA-N
MW249.72 g/mol
LogP1.35
Rot. Bonds6

About 5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617671) has the molecular formula C8H12ClN3O2S and a molecular weight of 249.72 g/mol. Its IUPAC name is 5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617671
Molecular FormulaC8H12ClN3O2S
Molecular Weight249.72 g/mol
Exact Mass249.03
IUPAC Name5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C8H12ClN3O2S/c1-14-5-3-2-4-10-6(13)7-11-12-8(9)15-7/h2-5H2,1H3,(H,10,13)
InChIKeyVYIMYDNYKPQPRO-UHFFFAOYSA-N
XLogP1.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide (CID 80617671) is 5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide is COCCCCNC(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VYIMYDNYKPQPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2S/c1-14-5-3-2-4-10-6(13)7-11-12-8(9)15-7/h2-5H2,1H3,(H,10,13).
What are the key properties of 5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 249.72 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-methoxybutyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).