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

C22H22ClN5O2S — CID 95070902

IUPACN-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3cccc(Cl)c3)s2)c(C)c1
InChIInChI=1S/C22H22ClN5O2S/c1-13-8-9-17(14(2)11-13)25-22(30)28-10-4-7-18(28)20-26-27-21(31-20)19(29)24-16-6-3-5-15(23)12-16/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,24,29)(H,25,30)/t18-/m0/s1
InChIKeyLPRVUPJBLQGMED-SFHVURJKSA-N
MW455.97 g/mol
LogP5.43
Rot. Bonds4

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

N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070902) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070902
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC NameN-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3cccc(Cl)c3)s2)c(C)c1
InChIInChI=1S/C22H22ClN5O2S/c1-13-8-9-17(14(2)11-13)25-22(30)28-10-4-7-18(28)20-26-27-21(31-20)19(29)24-16-6-3-5-15(23)12-16/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,24,29)(H,25,30)/t18-/m0/s1
InChIKeyLPRVUPJBLQGMED-SFHVURJKSA-N
XLogP5.43
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-5-[1-[(2,4-dimethylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375975
N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070855
N-(4-chlorophenyl)-5-[(2R)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070637
N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070921
N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070851
N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070791
N-(3-chlorophenyl)-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072278
N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072297
5-[1-[(2-chloro-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072612
5-[(2S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070885
N-(3-chlorophenyl)-5-[1-[(2,5-dimethylphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375967
5-[(2S)-1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071044

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070902) is N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3cccc(Cl)c3)s2)c(C)c1.
What is the InChIKey of N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LPRVUPJBLQGMED-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-13-8-9-17(14(2)11-13)25-22(30)28-10-4-7-18(28)20-26-27-21(31-20)19(29)24-16-6-3-5-15(23)12-16/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,24,29)(H,25,30)/t18-/m0/s1.
What are the key properties of N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).