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

C20H16F2N4O2S — CID 53072161

IUPAC5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1nnc(C2CCCN2C(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C20H16F2N4O2S/c21-13-8-6-12(7-9-13)20(28)26-10-2-5-16(26)18-24-25-19(29-18)17(27)23-15-4-1-3-14(22)11-15/h1,3-4,6-9,11,16H,2,5,10H2,(H,23,27)
InChIKeyDZPJUSXUDMRBGE-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.05
Rot. Bonds4

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

5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072161) has the molecular formula C20H16F2N4O2S and a molecular weight of 414.44 g/mol. Its IUPAC name is 5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072161
Molecular FormulaC20H16F2N4O2S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1nnc(C2CCCN2C(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C20H16F2N4O2S/c21-13-8-6-12(7-9-13)20(28)26-10-2-5-16(26)18-24-25-19(29-18)17(27)23-15-4-1-3-14(22)11-15/h1,3-4,6-9,11,16H,2,5,10H2,(H,23,27)
InChIKeyDZPJUSXUDMRBGE-UHFFFAOYSA-N
XLogP4.05
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(4-ethoxybenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072150
5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070209
N-(3-fluorophenyl)-5-[(2R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070113
N-(3-fluorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072160
5-[1-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072386
5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070175
N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072194
N-(4-fluorophenyl)-5-[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070214
5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070170
N-(3-fluorophenyl)-5-[(2R)-1-[(4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070543
N-(3-fluorophenyl)-5-[(2R)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070595
N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072148

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 53072161) is 5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(F)c1)c1nnc(C2CCCN2C(=O)c2ccc(F)cc2)s1.
What is the InChIKey of 5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DZPJUSXUDMRBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2S/c21-13-8-6-12(7-9-13)20(28)26-10-2-5-16(26)18-24-25-19(29-18)17(27)23-15-4-1-3-14(22)11-15/h1,3-4,6-9,11,16H,2,5,10H2,(H,23,27).
What are the key properties of 5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).