5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

C21H19N5O3S — CID 55874028

IUPAC5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccn3)C2)cc1
InChIInChI=1S/C21H19N5O3S/c27-18-11-15(12-26(18)13-17-3-1-2-8-22-17)20(29)24-16-6-4-14(5-7-16)19(28)25-21-23-9-10-30-21/h1-10,15H,11-13H2,(H,24,29)(H,23,25,28)
InChIKeyFAYKIMAIAFVVEB-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.78
Rot. Bonds6

About 5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 55874028) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID55874028
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1nccs1)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccn3)C2)cc1
InChIInChI=1S/C21H19N5O3S/c27-18-11-15(12-26(18)13-17-3-1-2-8-22-17)20(29)24-16-6-4-14(5-7-16)19(28)25-21-23-9-10-30-21/h1-10,15H,11-13H2,(H,24,29)(H,23,25,28)
InChIKeyFAYKIMAIAFVVEB-UHFFFAOYSA-N
XLogP2.78
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (CID 55874028) is 5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1nccs1)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccn3)C2)cc1.
What is the InChIKey of 5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is FAYKIMAIAFVVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c27-18-11-15(12-26(18)13-17-3-1-2-8-22-17)20(29)24-16-6-4-14(5-7-16)19(28)25-21-23-9-10-30-21/h1-10,15H,11-13H2,(H,24,29)(H,23,25,28).
What are the key properties of 5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(pyridin-2-ylmethyl)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55874028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).