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

C22H21ClN4O2S — CID 95070389

IUPACN-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN2C(=O)CCc2ccccc2)s1
InChIInChI=1S/C22H21ClN4O2S/c23-16-8-4-9-17(14-16)24-20(29)22-26-25-21(30-22)18-10-5-13-27(18)19(28)12-11-15-6-2-1-3-7-15/h1-4,6-9,14,18H,5,10-13H2,(H,24,29)/t18-/m1/s1
InChIKeyPMOPYBLVJZYYGJ-GOSISDBHSA-N
MW440.96 g/mol
LogP4.74
Rot. Bonds6

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

N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070389) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95070389
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC NameN-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN2C(=O)CCc2ccccc2)s1
InChIInChI=1S/C22H21ClN4O2S/c23-16-8-4-9-17(14-16)24-20(29)22-26-25-21(30-22)18-10-5-13-27(18)19(28)12-11-15-6-2-1-3-7-15/h1-4,6-9,14,18H,5,10-13H2,(H,24,29)/t18-/m1/s1
InChIKeyPMOPYBLVJZYYGJ-GOSISDBHSA-N
XLogP4.74
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-5-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072149
5-[(2R)-1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070357
N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072297
N-(3-chlorophenyl)-5-[(2R)-1-[(2-chlorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070855
N-(3-chlorophenyl)-5-[(2R)-1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070851
N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070921
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-(3-methylbenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072278
N-(3,4-difluorophenyl)-5-[(2R)-1-(2-phenylethylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071007
N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070902
N-phenyl-5-[1-(phenylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072507
5-[(3R)-1-butanoylpiperidin-3-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088664

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070389) is N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN2C(=O)CCc2ccccc2)s1.
What is the InChIKey of N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PMOPYBLVJZYYGJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c23-16-8-4-9-17(14-16)24-20(29)22-26-25-21(30-22)18-10-5-13-27(18)19(28)12-11-15-6-2-1-3-7-15/h1-4,6-9,14,18H,5,10-13H2,(H,24,29)/t18-/m1/s1.
What are the key properties of N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 440.96 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[(2R)-1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).