N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C17H19ClN4O2S — CID 53072297

IUPACN-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)C(=O)N1CCCC1c1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C17H19ClN4O2S/c1-10(2)17(24)22-8-4-7-13(22)15-20-21-16(25-15)14(23)19-12-6-3-5-11(18)9-12/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,19,23)
InChIKeyHXOYLXWTDKFVJR-UHFFFAOYSA-N
MW378.89 g/mol
LogP3.76
Rot. Bonds4

About N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072297) has the molecular formula C17H19ClN4O2S and a molecular weight of 378.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072297
Molecular FormulaC17H19ClN4O2S
Molecular Weight378.89 g/mol
Exact Mass378.09
IUPAC NameN-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)C(=O)N1CCCC1c1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C17H19ClN4O2S/c1-10(2)17(24)22-8-4-7-13(22)15-20-21-16(25-15)14(23)19-12-6-3-5-11(18)9-12/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,19,23)
InChIKeyHXOYLXWTDKFVJR-UHFFFAOYSA-N
XLogP3.76
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072160
5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070357
N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072278
N-(3-chlorophenyl)-5-[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088665
N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070902
N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070921
N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070855
5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070885
N-(4-chlorophenyl)-5-[(2R)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070637
N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070389
N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070851
N-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072766

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53072297) is N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is CC(C)C(=O)N1CCCC1c1nnc(C(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HXOYLXWTDKFVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2S/c1-10(2)17(24)22-8-4-7-13(22)15-20-21-16(25-15)14(23)19-12-6-3-5-11(18)9-12/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H,19,23).
What are the key properties of N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 378.89 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).