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

C9H14ClN3O3S — CID 80617697

IUPAC5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCOC(CNC(=O)c1nnc(Cl)s1)OCC
InChIInChI=1S/C9H14ClN3O3S/c1-3-15-6(16-4-2)5-11-7(14)8-12-13-9(10)17-8/h6H,3-5H2,1-2H3,(H,11,14)
InChIKeyRYKOVYKHUDFRFI-UHFFFAOYSA-N
MW279.75 g/mol
LogP1.32
Rot. Bonds7

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

5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617697) has the molecular formula C9H14ClN3O3S and a molecular weight of 279.75 g/mol. Its IUPAC name is 5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617697
Molecular FormulaC9H14ClN3O3S
Molecular Weight279.75 g/mol
Exact Mass279.04
IUPAC Name5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCOC(CNC(=O)c1nnc(Cl)s1)OCC
InChIInChI=1S/C9H14ClN3O3S/c1-3-15-6(16-4-2)5-11-7(14)8-12-13-9(10)17-8/h6H,3-5H2,1-2H3,(H,11,14)
InChIKeyRYKOVYKHUDFRFI-UHFFFAOYSA-N
XLogP1.32
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide (CID 80617697) is 5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide is CCOC(CNC(=O)c1nnc(Cl)s1)OCC.
What is the InChIKey of 5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RYKOVYKHUDFRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3S/c1-3-15-6(16-4-2)5-11-7(14)8-12-13-9(10)17-8/h6H,3-5H2,1-2H3,(H,11,14).
What are the key properties of 5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 279.75 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,2-diethoxyethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).