5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C21H19ClN4O2S — CID 95070321

IUPAC5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc([C@@H]3CCCN3C(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C21H19ClN4O2S/c1-13-8-10-14(11-9-13)23-18(27)20-25-24-19(29-20)17-7-4-12-26(17)21(28)15-5-2-3-6-16(15)22/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyXKEGVKOXBRUHPX-KRWDZBQOSA-N
MW426.93 g/mol
LogP4.73
Rot. Bonds4

About 5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070321) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070321
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc([C@@H]3CCCN3C(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C21H19ClN4O2S/c1-13-8-10-14(11-9-13)23-18(27)20-25-24-19(29-20)17-7-4-12-26(17)21(28)15-5-2-3-6-16(15)22/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyXKEGVKOXBRUHPX-KRWDZBQOSA-N
XLogP4.73
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-5-[(2R)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070344
N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072169
5-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072237
5-[(2R)-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070750
5-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070315
methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
CID 95070755
5-[1-(2-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072173
5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072240
N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070791
5-[(2S)-1-(2-ethylbutanoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070304
N-(4-methylphenyl)-5-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070335
5-[1-[(4-ethylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072468

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95070321) is 5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc([C@@H]3CCCN3C(=O)c3ccccc3Cl)s2)cc1.
What is the InChIKey of 5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XKEGVKOXBRUHPX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-13-8-10-14(11-9-13)23-18(27)20-25-24-19(29-20)17-7-4-12-26(17)21(28)15-5-2-3-6-16(15)22/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of 5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).