N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C22H22ClN5O2S — CID 95070921

IUPACN-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C22H22ClN5O2S/c1-14-7-9-15(10-8-14)13-24-22(30)28-11-3-6-18(28)20-26-27-21(31-20)19(29)25-17-5-2-4-16(23)12-17/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,24,30)(H,25,29)/t18-/m1/s1
InChIKeyKXDMHBJUXDPKGJ-GOSISDBHSA-N
MW455.97 g/mol
LogP4.80
Rot. Bonds5

About N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070921) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070921
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC NameN-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C22H22ClN5O2S/c1-14-7-9-15(10-8-14)13-24-22(30)28-11-3-6-18(28)20-26-27-21(31-20)19(29)25-17-5-2-4-16(23)12-17/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,24,30)(H,25,29)/t18-/m1/s1
InChIKeyKXDMHBJUXDPKGJ-GOSISDBHSA-N
XLogP4.80
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070902
N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072297
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-(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-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070855
5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070357
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-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070389
N-(3-fluorophenyl)-5-[(2R)-1-[(4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070543
N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070851

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070921) is N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KXDMHBJUXDPKGJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-14-7-9-15(10-8-14)13-24-22(30)28-11-3-6-18(28)20-26-27-21(31-20)19(29)25-17-5-2-4-16(23)12-17/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,24,30)(H,25,29)/t18-/m1/s1.
What are the key properties of N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).