1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C21H19ClN4O2S — CID 42757702

IUPAC1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)C3CCCN3C(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C21H19ClN4O2S/c1-13-8-10-14(11-9-13)19-24-25-21(29-19)23-18(27)17-7-4-12-26(17)20(28)15-5-2-3-6-16(15)22/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,23,25,27)
InChIKeyIILSLPYIAUFTGU-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.41
Rot. Bonds4

About 1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 42757702) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID42757702
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)C3CCCN3C(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C21H19ClN4O2S/c1-13-8-10-14(11-9-13)19-24-25-21(29-19)23-18(27)17-7-4-12-26(17)20(28)15-5-2-3-6-16(15)22/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,23,25,27)
InChIKeyIILSLPYIAUFTGU-UHFFFAOYSA-N
XLogP4.41
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 93099947
1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 4234848
1-N-tert-butyl-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 3600547
1-(3,5-dichlorobenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42757512
(2R)-1-benzoyl-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 7356490
1-N-(2-methoxyphenyl)-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758057
1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42662140
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 42757558
1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3464780
1-N-benzyl-2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4590207
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42757770
1-(3-fluorobenzoyl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3902070

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 42757702) is 1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is Cc1ccc(-c2nnc(NC(=O)C3CCCN3C(=O)c3ccccc3Cl)s2)cc1.
What is the InChIKey of 1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is IILSLPYIAUFTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-13-8-10-14(11-9-13)19-24-25-21(29-19)23-18(27)17-7-4-12-26(17)20(28)15-5-2-3-6-16(15)22/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,23,25,27).
What are the key properties of 1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorobenzoyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42757702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).