(2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide

C21H20N4O3S — CID 7412166

IUPAC(2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCC[C@@H]2C(=O)Nc2nnc(-c3ccccc3)s2)c1
InChIInChI=1S/C21H20N4O3S/c1-28-16-10-5-9-15(13-16)20(27)25-12-6-11-17(25)18(26)22-21-24-23-19(29-21)14-7-3-2-4-8-14/h2-5,7-10,13,17H,6,11-12H2,1H3,(H,22,24,26)/t17-/m1/s1
InChIKeyGSZIUVRZYOQLNQ-QGZVFWFLSA-N
MW408.48 g/mol
LogP3.46
Rot. Bonds5

About (2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide

(2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 7412166) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID7412166
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCC[C@@H]2C(=O)Nc2nnc(-c3ccccc3)s2)c1
InChIInChI=1S/C21H20N4O3S/c1-28-16-10-5-9-15(13-16)20(27)25-12-6-11-17(25)18(26)22-21-24-23-19(29-21)14-7-3-2-4-8-14/h2-5,7-10,13,17H,6,11-12H2,1H3,(H,22,24,26)/t17-/m1/s1
InChIKeyGSZIUVRZYOQLNQ-QGZVFWFLSA-N
XLogP3.46
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-dimethoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42662140
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 42757892
1-(3,4-dichlorobenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42662254
1-(4-butylbenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 4656356
(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 93099947
(2S)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828175
(2R)-1-(3-methoxybenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 28828173
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-(3-fluorobenzoyl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3902070
1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758134
1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 4234848

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide (CID 7412166) is (2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide is COc1cccc(C(=O)N2CCC[C@@H]2C(=O)Nc2nnc(-c3ccccc3)s2)c1.
What is the InChIKey of (2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is GSZIUVRZYOQLNQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-28-16-10-5-9-15(13-16)20(27)25-12-6-11-17(25)18(26)22-21-24-23-19(29-21)14-7-3-2-4-8-14/h2-5,7-10,13,17H,6,11-12H2,1H3,(H,22,24,26)/t17-/m1/s1.
What are the key properties of (2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
(2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-methoxybenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 7412166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).