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

C20H16ClFN4O2S — CID 53072169

IUPACN-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nnc(C2CCCN2C(=O)c2ccccc2F)s1
InChIInChI=1S/C20H16ClFN4O2S/c21-12-7-9-13(10-8-12)23-17(27)19-25-24-18(29-19)16-6-3-11-26(16)20(28)14-4-1-2-5-15(14)22/h1-2,4-5,7-10,16H,3,6,11H2,(H,23,27)
InChIKeyWNBNNUUFSSELIZ-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.56
Rot. Bonds4

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

N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072169) has the molecular formula C20H16ClFN4O2S and a molecular weight of 430.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072169
Molecular FormulaC20H16ClFN4O2S
Molecular Weight430.89 g/mol
Exact Mass430.07
IUPAC NameN-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nnc(C2CCCN2C(=O)c2ccccc2F)s1
InChIInChI=1S/C20H16ClFN4O2S/c21-12-7-9-13(10-8-12)23-17(27)19-25-24-18(29-19)16-6-3-11-26(16)20(28)14-4-1-2-5-15(14)22/h1-2,4-5,7-10,16H,3,6,11H2,(H,23,27)
InChIKeyWNBNNUUFSSELIZ-UHFFFAOYSA-N
XLogP4.56
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072314
5-[1-(2-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072173
5-[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070321
5-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070315
5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070175
N-(4-methylphenyl)-5-[(2R)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070344
5-[(2R)-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070750
N-(4-chlorophenyl)-5-[1-(cyclohexylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072432
N-(4-fluorophenyl)-5-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072187
N-(3,4-difluorophenyl)-5-[(2R)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070999
N-(4-chlorophenyl)-5-[(2R)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070637
N-phenyl-5-[1-(phenylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072507

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53072169) is N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1nnc(C2CCCN2C(=O)c2ccccc2F)s1.
What is the InChIKey of N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is WNBNNUUFSSELIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2S/c21-12-7-9-13(10-8-12)23-17(27)19-25-24-18(29-19)16-6-3-11-26(16)20(28)14-4-1-2-5-15(14)22/h1-2,4-5,7-10,16H,3,6,11H2,(H,23,27).
What are the key properties of N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 430.89 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).