2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide

C24H21N5O3S — CID 46552851

About 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide

2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide (PubChem CID 46552851) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide
• PubChem CID: 46552851
• Molecular Formula: C24H21N5O3S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.14
• IUPAC Name: 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide
• SMILES: Cc1cc(CSc2ncccc2C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)no1
• InChI: InChI=1S/C24H21N5O3S/c1-16-13-20(29-32-16)15-33-23-21(11-6-12-25-23)22(30)26-18-9-5-10-19(14-18)28-24(31)27-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,26,30)(H2,27,28,31)
• InChIKey: UUNHZQAEPVGNNQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 109.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide (CID 46552851) is 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide is Cc1cc(CSc2ncccc2C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)no1.

What is the InChIKey of 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide?

The InChIKey is UUNHZQAEPVGNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-16-13-20(29-32-16)15-33-23-21(11-6-12-25-23)22(30)26-18-9-5-10-19(14-18)28-24(31)27-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,26,30)(H2,27,28,31).

What are the key properties of 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide?

2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 46552851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).