1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

C21H20ClN5O2S — CID 4590207

IUPAC1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCCN1C(=O)NCc1ccccc1
InChIInChI=1S/C21H20ClN5O2S/c22-16-10-8-15(9-11-16)19-25-26-20(30-19)24-18(28)17-7-4-12-27(17)21(29)23-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,23,29)(H,24,26,28)
InChIKeyHBMALIGEZMRJAX-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.17
Rot. Bonds5

About 1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide

1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 4590207) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
PubChem CID4590207
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCCN1C(=O)NCc1ccccc1
InChIInChI=1S/C21H20ClN5O2S/c22-16-10-8-15(9-11-16)19-25-26-20(30-19)24-18(28)17-7-4-12-27(17)21(29)23-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,23,29)(H,24,26,28)
InChIKeyHBMALIGEZMRJAX-UHFFFAOYSA-N
XLogP4.17
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 42757558
(2S)-1-N-benzyl-2-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 1468798
1-N-benzyl-2-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3219746
1-(3,5-dichlorobenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42757512
(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 93099947
1-N-benzyl-2-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219635
1-N-(2,4-dichlorophenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4566008
2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3258483
1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758005
2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 42662304
1-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 155944780
1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42757702

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide (CID 4590207) is 1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCCN1C(=O)NCc1ccccc1.
What is the InChIKey of 1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is HBMALIGEZMRJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c22-16-10-8-15(9-11-16)19-25-26-20(30-19)24-18(28)17-7-4-12-27(17)21(29)23-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,23,29)(H,24,26,28).
What are the key properties of 1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide?
1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 441.94 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 4590207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).