3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one

C28H19ClN6O5S — CID 118959350

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one (PubChem CID 118959350) has the molecular formula C28H19ClN6O5S and a molecular weight of 587.02 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one
• PubChem CID: 118959350
• Molecular Formula: C28H19ClN6O5S
• Molecular Weight: 587.02 g/mol
• Exact Mass: 586.08
• IUPAC Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one
• SMILES: O=C(Cn1c(-c2ccccc2)ccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3cnoc3)n2)c1=O)c1cnco1
• InChI: InChI=1S/C28H19ClN6O5S/c29-25-9-6-19(41-25)12-31-26-10-21(33-35(26)27(37)18-11-32-40-15-18)20-7-8-22(17-4-2-1-3-5-17)34(28(20)38)14-23(36)24-13-30-16-39-24/h1-11,13,15-16,31H,12,14H2
• InChIKey: MOBCSVYFLSZDKD-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 138.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.02
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one?

The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one (CID 118959350) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one.

What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one?

The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one is O=C(Cn1c(-c2ccccc2)ccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3cnoc3)n2)c1=O)c1cnco1.

What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one?

The InChIKey is MOBCSVYFLSZDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN6O5S/c29-25-9-6-19(41-25)12-31-26-10-21(33-35(26)27(37)18-11-32-40-15-18)20-7-8-22(17-4-2-1-3-5-17)34(28(20)38)14-23(36)24-13-30-16-39-24/h1-11,13,15-16,31H,12,14H2.

What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one?

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one has a molecular weight of 587.02 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-oxazole-4-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-5-yl)-2-oxoethyl]-6-phenylpyridin-2-one is sourced from PubChem (CID 118959350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).