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

C18H21F2N5O2S — CID 95071073

IUPACN-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)CNC(=O)N1CCC[C@@H]1c1nnc(C(=O)Nc2ccc(F)c(F)c2)s1
InChIInChI=1S/C18H21F2N5O2S/c1-10(2)9-21-18(27)25-7-3-4-14(25)16-23-24-17(28-16)15(26)22-11-5-6-12(19)13(20)8-11/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,21,27)(H,22,26)/t14-/m1/s1
InChIKeyZCSFWIBRYIANJJ-CQSZACIVSA-N
MW409.46 g/mol
LogP3.57
Rot. Bonds5

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

N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071073) has the molecular formula C18H21F2N5O2S and a molecular weight of 409.46 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95071073
Molecular FormulaC18H21F2N5O2S
Molecular Weight409.46 g/mol
Exact Mass409.14
IUPAC NameN-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)CNC(=O)N1CCC[C@@H]1c1nnc(C(=O)Nc2ccc(F)c(F)c2)s1
InChIInChI=1S/C18H21F2N5O2S/c1-10(2)9-21-18(27)25-7-3-4-14(25)16-23-24-17(28-16)15(26)22-11-5-6-12(19)13(20)8-11/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,21,27)(H,22,26)/t14-/m1/s1
InChIKeyZCSFWIBRYIANJJ-CQSZACIVSA-N
XLogP3.57
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071007
N-(3,4-difluorophenyl)-5-[(2R)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070999
N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071056
5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071044
5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072612
N-(3,4-difluorophenyl)-5-[1-[(2,4-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072607
5-[(2R)-1-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070810
N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072148
5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070885
N-(4-chlorophenyl)-5-[(2R)-1-(3-methoxypropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070647
N-(4-chlorophenyl)-5-[(2R)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070637
5-[(2R)-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070750

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95071073) is N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is CC(C)CNC(=O)N1CCC[C@@H]1c1nnc(C(=O)Nc2ccc(F)c(F)c2)s1.
What is the InChIKey of N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZCSFWIBRYIANJJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21F2N5O2S/c1-10(2)9-21-18(27)25-7-3-4-14(25)16-23-24-17(28-16)15(26)22-11-5-6-12(19)13(20)8-11/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,21,27)(H,22,26)/t14-/m1/s1.
What are the key properties of N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 409.46 g/mol, XLogP of 3.57, 5 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-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).