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

C20H16BrFN4O2S — CID 95070209

IUPAC5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN2C(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C20H16BrFN4O2S/c21-13-5-3-12(4-6-13)20(28)26-11-1-2-16(26)18-24-25-19(29-18)17(27)23-15-9-7-14(22)8-10-15/h3-10,16H,1-2,11H2,(H,23,27)/t16-/m1/s1
InChIKeyNZBJTAREMSUVFI-MRXNPFEDSA-N
MW475.34 g/mol
LogP4.67
Rot. Bonds4

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

5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070209) has the molecular formula C20H16BrFN4O2S and a molecular weight of 475.34 g/mol. Its IUPAC name is 5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070209
Molecular FormulaC20H16BrFN4O2S
Molecular Weight475.34 g/mol
Exact Mass474.02
IUPAC Name5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN2C(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C20H16BrFN4O2S/c21-13-5-3-12(4-6-13)20(28)26-11-1-2-16(26)18-24-25-19(29-18)17(27)23-15-9-7-14(22)8-10-15/h3-10,16H,1-2,11H2,(H,23,27)/t16-/m1/s1
InChIKeyNZBJTAREMSUVFI-MRXNPFEDSA-N
XLogP4.67
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072161
5-[1-(2-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072173
5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070175
5-[1-(3,5-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072179
N-(4-fluorophenyl)-5-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072187
5-[(2S)-1-[3-(dimethylamino)benzoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070170
5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072240
N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072447
N-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072169
5-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070315

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95070209) is 5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN2C(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NZBJTAREMSUVFI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16BrFN4O2S/c21-13-5-3-12(4-6-13)20(28)26-11-1-2-16(26)18-24-25-19(29-18)17(27)23-15-9-7-14(22)8-10-15/h3-10,16H,1-2,11H2,(H,23,27)/t16-/m1/s1.
What are the key properties of 5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 475.34 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-(4-bromobenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).