N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide

C21H18N4O4S — CID 42763245

IUPACN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide
SMILESO=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)C1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C21H18N4O4S/c26-18(15-7-4-10-25(15)20(27)13-5-2-1-3-6-13)22-21-24-23-19(30-21)14-8-9-16-17(11-14)29-12-28-16/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,22,24,26)
InChIKeyVYKBRPFSYFNRLV-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.18
Rot. Bonds4

About N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide (PubChem CID 42763245) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide
PubChem CID42763245
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide
SMILESO=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)C1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C21H18N4O4S/c26-18(15-7-4-10-25(15)20(27)13-5-2-1-3-6-13)22-21-24-23-19(30-21)14-8-9-16-17(11-14)29-12-28-16/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,22,24,26)
InChIKeyVYKBRPFSYFNRLV-UHFFFAOYSA-N
XLogP3.18
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
CID 3447228
(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 93099947
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-tert-butylpyrrolidine-1,2-dicarboxamide
CID 3974371
(2R)-1-benzoyl-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 7356490
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(3-bromophenyl)pyrrolidine-1,2-dicarboxamide
CID 42663260
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 4558190
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-butylpyrrolidine-1,2-dicarboxamide
CID 3680835
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3359055
1-(3,5-dichlorobenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42757512
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(3-ethylphenyl)pyrrolidine-1,2-dicarboxamide
CID 42763284
1-(3-fluorobenzoyl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3902070
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(4-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 42663266

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide (CID 42763245) is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide is O=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)C1CCCN1C(=O)c1ccccc1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide?
The InChIKey is VYKBRPFSYFNRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c26-18(15-7-4-10-25(15)20(27)13-5-2-1-3-6-13)22-21-24-23-19(30-21)14-8-9-16-17(11-14)29-12-28-16/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,22,24,26).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide?
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-benzoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42763245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).