5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide

C10H13ClF3N3OS — CID 80626039

IUPAC5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(CC)N(CC(F)(F)F)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C10H13ClF3N3OS/c1-3-6(4-2)17(5-10(12,13)14)8(18)7-15-16-9(11)19-7/h6H,3-5H2,1-2H3
InChIKeyOVDHLSWAZOEBQM-UHFFFAOYSA-N
MW315.75 g/mol
LogP3.38
Rot. Bonds5

About 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80626039) has the molecular formula C10H13ClF3N3OS and a molecular weight of 315.75 g/mol. Its IUPAC name is 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80626039
Molecular FormulaC10H13ClF3N3OS
Molecular Weight315.75 g/mol
Exact Mass315.04
IUPAC Name5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(CC)N(CC(F)(F)F)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C10H13ClF3N3OS/c1-3-6(4-2)17(5-10(12,13)14)8(18)7-15-16-9(11)19-7/h6H,3-5H2,1-2H3
InChIKeyOVDHLSWAZOEBQM-UHFFFAOYSA-N
XLogP3.38
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide (CID 80626039) is 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide is CCC(CC)N(CC(F)(F)F)C(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OVDHLSWAZOEBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3OS/c1-3-6(4-2)17(5-10(12,13)14)8(18)7-15-16-9(11)19-7/h6H,3-5H2,1-2H3.
What are the key properties of 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 315.75 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80626039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).