N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C22H21F2N5O4S — CID 95071056

IUPACN-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1cc(NC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)cc(OC)c1
InChIInChI=1S/C22H21F2N5O4S/c1-32-14-8-13(9-15(11-14)33-2)26-22(31)29-7-3-4-18(29)20-27-28-21(34-20)19(30)25-12-5-6-16(23)17(24)10-12/h5-6,8-11,18H,3-4,7H2,1-2H3,(H,25,30)(H,26,31)/t18-/m0/s1
InChIKeyCSXVEPFDJOKJTC-SFHVURJKSA-N
MW489.50 g/mol
LogP4.45
Rot. Bonds6

About N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071056) has the molecular formula C22H21F2N5O4S and a molecular weight of 489.50 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95071056
Molecular FormulaC22H21F2N5O4S
Molecular Weight489.50 g/mol
Exact Mass489.13
IUPAC NameN-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1cc(NC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)cc(OC)c1
InChIInChI=1S/C22H21F2N5O4S/c1-32-14-8-13(9-15(11-14)33-2)26-22(31)29-7-3-4-18(29)20-27-28-21(34-20)19(30)25-12-5-6-16(23)17(24)10-12/h5-6,8-11,18H,3-4,7H2,1-2H3,(H,25,30)(H,26,31)/t18-/m0/s1
InChIKeyCSXVEPFDJOKJTC-SFHVURJKSA-N
XLogP4.45
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-difluorophenyl)-5-[1-[(2,4-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072607
N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072447
N-(3,4-difluorophenyl)-5-[(2R)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070999
5-[1-(3,5-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072179
5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071044
N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071073
5-[(2R)-1-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070810
5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072612
5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070709
5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070885
5-[(2R)-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070750
N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071007

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95071056) is N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is COc1cc(NC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)cc(OC)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CSXVEPFDJOKJTC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21F2N5O4S/c1-32-14-8-13(9-15(11-14)33-2)26-22(31)29-7-3-4-18(29)20-27-28-21(34-20)19(30)25-12-5-6-16(23)17(24)10-12/h5-6,8-11,18H,3-4,7H2,1-2H3,(H,25,30)(H,26,31)/t18-/m0/s1.
What are the key properties of N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).