N-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid

C21H22N6O4S — CID 155939519

IUPACN-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid
SMILESNc1ncccc1CNC(=O)C1CC(=O)N(c2nnc(Cc3ccccc3)s2)C1.O=CO
InChIInChI=1S/C20H20N6O2S.CH2O2/c21-18-14(7-4-8-22-18)11-23-19(28)15-10-17(27)26(12-15)20-25-24-16(29-20)9-13-5-2-1-3-6-13;2-1-3/h1-8,15H,9-12H2,(H2,21,22)(H,23,28);1H,(H,2,3)
InChIKeyWNOPRUDEHQVSPT-UHFFFAOYSA-N
MW454.51 g/mol
LogP1.48
Rot. Bonds6

About N-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid

N-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid (PubChem CID 155939519) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid
PubChem CID155939519
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid
SMILESNc1ncccc1CNC(=O)C1CC(=O)N(c2nnc(Cc3ccccc3)s2)C1.O=CO
InChIInChI=1S/C20H20N6O2S.CH2O2/c21-18-14(7-4-8-22-18)11-23-19(28)15-10-17(27)26(12-15)20-25-24-16(29-20)9-13-5-2-1-3-6-13;2-1-3/h1-8,15H,9-12H2,(H2,21,22)(H,23,28);1H,(H,2,3)
InChIKeyWNOPRUDEHQVSPT-UHFFFAOYSA-N
XLogP1.48
TPSA151.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(5-benzyl-1,3,4-thiadiazol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 154564563
N-[(3-chloro-2-methylphenyl)methyl]-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 155508536
formic acid;5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 155939162
1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(2-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 155505454
N-[(2-chlorophenyl)methyl]-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 154571211
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 155494838
1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;formic acid
CID 155940666
5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 155501749
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120937
formic acid;N-(imidazo[1,2-a]pyrazin-2-ylmethyl)-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 155939262
1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-N-(3-pyridin-2-ylpropyl)pyrrolidine-3-carboxamide
CID 154817834
(3R)-1-methyl-5-oxo-N-[(2-phenylmethoxy-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 94186224

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid?
The IUPAC name of N-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid (CID 155939519) is N-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid.
What is the SMILES notation for N-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid?
The canonical SMILES for N-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid is Nc1ncccc1CNC(=O)C1CC(=O)N(c2nnc(Cc3ccccc3)s2)C1.O=CO.
What is the InChIKey of N-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid?
The InChIKey is WNOPRUDEHQVSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S.CH2O2/c21-18-14(7-4-8-22-18)11-23-19(28)15-10-17(27)26(12-15)20-25-24-16(29-20)9-13-5-2-1-3-6-13;2-1-3/h1-8,15H,9-12H2,(H2,21,22)(H,23,28);1H,(H,2,3).
What are the key properties of N-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid?
N-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid has a molecular weight of 454.51 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-pyridinyl)methyl]-1-(5-benzyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide;formic acid is sourced from PubChem (CID 155939519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).