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

C22H21F2N5O2S — CID 95071007

IUPACN-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1nnc([C@H]2CCCN2C(=O)NCCc2ccccc2)s1
InChIInChI=1S/C22H21F2N5O2S/c23-16-9-8-15(13-17(16)24)26-19(30)21-28-27-20(32-21)18-7-4-12-29(18)22(31)25-11-10-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,18H,4,7,10-12H2,(H,25,31)(H,26,30)/t18-/m1/s1
InChIKeyNHIVQXLCTUJJHS-GOSISDBHSA-N
MW457.51 g/mol
LogP4.16
Rot. Bonds6

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

N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071007) has the molecular formula C22H21F2N5O2S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95071007
Molecular FormulaC22H21F2N5O2S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC NameN-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1nnc([C@H]2CCCN2C(=O)NCCc2ccccc2)s1
InChIInChI=1S/C22H21F2N5O2S/c23-16-9-8-15(13-17(16)24)26-19(30)21-28-27-20(32-21)18-7-4-12-29(18)22(31)25-11-10-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,18H,4,7,10-12H2,(H,25,31)(H,26,30)/t18-/m1/s1
InChIKeyNHIVQXLCTUJJHS-GOSISDBHSA-N
XLogP4.16
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071073
N-(3,4-difluorophenyl)-5-[(2R)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070999
5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071044
N-(1,3-benzodioxol-5-yl)-5-[1-(benzylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072572
N-(3-fluorophenyl)-5-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072149
N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071056
N-(4-fluorophenyl)-5-[(3R)-1-(2-phenylethylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879290
N-phenyl-5-[1-(phenylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072507
5-[(2R)-1-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070810
N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070389
5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072612
N-phenyl-5-[1-(2-phenylethylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46376028

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95071007) is N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc(F)c(F)c1)c1nnc([C@H]2CCCN2C(=O)NCCc2ccccc2)s1.
What is the InChIKey of N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NHIVQXLCTUJJHS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21F2N5O2S/c23-16-9-8-15(13-17(16)24)26-19(30)21-28-27-20(32-21)18-7-4-12-29(18)22(31)25-11-10-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,18H,4,7,10-12H2,(H,25,31)(H,26,30)/t18-/m1/s1.
What are the key properties of N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).