5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide

C9H14ClN3OS — CID 80617844

IUPAC5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(C)(C)N(C)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H14ClN3OS/c1-5-9(2,3)13(4)7(14)6-11-12-8(10)15-6/h5H2,1-4H3
InChIKeyVEPJFKLCWIXHMJ-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.45
Rot. Bonds3

About 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617844) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617844
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(C)(C)N(C)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H14ClN3OS/c1-5-9(2,3)13(4)7(14)6-11-12-8(10)15-6/h5H2,1-4H3
InChIKeyVEPJFKLCWIXHMJ-UHFFFAOYSA-N
XLogP2.45
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80624958
5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625468
5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80626039
4-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3,3-trimethylpiperazin-2-one
CID 80609545
5-chloro-N-(cyclopropylmethyl)-N-propan-2-yl-1,3,4-thiadiazole-2-carboxamide
CID 80617669
5-chloro-N-[2-(dimethylamino)ethyl]-N-propyl-1,3,4-thiadiazole-2-carboxamide
CID 80617673
(5-Chloro-1,3,4-thiadiazol-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 80617685
5-chloro-N-(2-methylpropyl)-N-pentan-3-yl-1,3,4-thiadiazole-2-carboxamide
CID 80617696
4-(5-Chloro-1,3,4-thiadiazole-2-carbonyl)-1,3,3-trimethylpiperazin-2-one
CID 80617698
5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide
CID 80617843
5-chloro-N-(cyclobutylmethyl)-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80618020
5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618329

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide (CID 80617844) is 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide is CCC(C)(C)N(C)C(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VEPJFKLCWIXHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-5-9(2,3)13(4)7(14)6-11-12-8(10)15-6/h5H2,1-4H3.
What are the key properties of 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 247.75 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-(2-methylbutan-2-yl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).