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

C21H18ClF2N5O2S — CID 53072612

IUPAC5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)c(Cl)c1
InChIInChI=1S/C21H18ClF2N5O2S/c1-11-4-7-16(13(22)9-11)26-21(31)29-8-2-3-17(29)19-27-28-20(32-19)18(30)25-12-5-6-14(23)15(24)10-12/h4-7,9-10,17H,2-3,8H2,1H3,(H,25,30)(H,26,31)
InChIKeyMPAVNVSDTONVMM-UHFFFAOYSA-N
MW477.92 g/mol
LogP5.40
Rot. Bonds4

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

5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072612) has the molecular formula C21H18ClF2N5O2S and a molecular weight of 477.92 g/mol. Its IUPAC name is 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072612
Molecular FormulaC21H18ClF2N5O2S
Molecular Weight477.92 g/mol
Exact Mass477.08
IUPAC Name5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)c(Cl)c1
InChIInChI=1S/C21H18ClF2N5O2S/c1-11-4-7-16(13(22)9-11)26-21(31)29-8-2-3-17(29)19-27-28-20(32-19)18(30)25-12-5-6-14(23)15(24)10-12/h4-7,9-10,17H,2-3,8H2,1H3,(H,25,30)(H,26,31)
InChIKeyMPAVNVSDTONVMM-UHFFFAOYSA-N
XLogP5.40
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.92
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070999
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-[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-(4-chlorophenyl)-5-[(2R)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070637
N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070902
N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071056
N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070791
5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070885
N-(3,4-difluorophenyl)-5-[(2R)-1-(2-methylpropylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071073
N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070855

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 53072612) is 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)c(Cl)c1.
What is the InChIKey of 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MPAVNVSDTONVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O2S/c1-11-4-7-16(13(22)9-11)26-21(31)29-8-2-3-17(29)19-27-28-20(32-19)18(30)25-12-5-6-14(23)15(24)10-12/h4-7,9-10,17H,2-3,8H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 477.92 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).