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

C22H23N5O2S — CID 95070791

IUPACN-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc([C@@H]3CCCN3C(=O)Nc3cccc(C)c3)s2)cc1
InChIInChI=1S/C22H23N5O2S/c1-14-8-10-16(11-9-14)23-19(28)21-26-25-20(30-21)18-7-4-12-27(18)22(29)24-17-6-3-5-15(2)13-17/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,23,28)(H,24,29)/t18-/m0/s1
InChIKeyIPWZYTIXDNKHCR-SFHVURJKSA-N
MW421.53 g/mol
LogP4.78
Rot. Bonds4

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

N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070791) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070791
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc([C@@H]3CCCN3C(=O)Nc3cccc(C)c3)s2)cc1
InChIInChI=1S/C22H23N5O2S/c1-14-8-10-16(11-9-14)23-19(28)21-26-25-20(30-21)18-7-4-12-27(18)22(29)24-17-6-3-5-15(2)13-17/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,23,28)(H,24,29)/t18-/m0/s1
InChIKeyIPWZYTIXDNKHCR-SFHVURJKSA-N
XLogP4.78
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-5-[(2R)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070637
N-(3-fluorophenyl)-5-[(2R)-1-[(4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070543
5-[(2R)-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070750
5-[(2R)-1-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070810
N-phenyl-5-[1-(phenylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072507
5-[1-[(4-ethylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072468
N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070902
5-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070315
5-[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072237
ethyl 2-[4-[[(2R)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]phenyl]acetate
CID 95070797
methyl 2-[[(2S)-2-[5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carbonyl]amino]benzoate
CID 95070755
N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070921

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070791) is N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc([C@@H]3CCCN3C(=O)Nc3cccc(C)c3)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IPWZYTIXDNKHCR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-8-10-16(11-9-14)23-19(28)21-26-25-20(30-21)18-7-4-12-27(18)22(29)24-17-6-3-5-15(2)13-17/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,23,28)(H,24,29)/t18-/m0/s1.
What are the key properties of N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).