5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one

C31H32ClN5O5S — CID 118959259

About 5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one

5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one (PubChem CID 118959259) has the molecular formula C31H32ClN5O5S and a molecular weight of 622.15 g/mol. Its IUPAC name is 5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one
• PubChem CID: 118959259
• Molecular Formula: C31H32ClN5O5S
• Molecular Weight: 622.15 g/mol
• Exact Mass: 621.18
• IUPAC Name: 5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one
• SMILES: CC(C)(C)C(=O)n1nc(-c2cc(=O)n(CC(=O)N3CCOCC3)cc2C(=O)c2ccccc2)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C31H32ClN5O5S/c1-31(2,3)30(41)37-26(33-17-21-9-10-25(32)43-21)16-24(34-37)22-15-27(38)36(19-28(39)35-11-13-42-14-12-35)18-23(22)29(40)20-7-5-4-6-8-20/h4-10,15-16,18,33H,11-14,17,19H2,1-3H3
• InChIKey: AJWDZUOPSQUWEI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 115.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.15
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one?

The IUPAC name of 5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one (CID 118959259) is 5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one.

What is the SMILES notation for 5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one?

The canonical SMILES for 5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one is CC(C)(C)C(=O)n1nc(-c2cc(=O)n(CC(=O)N3CCOCC3)cc2C(=O)c2ccccc2)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one?

The InChIKey is AJWDZUOPSQUWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O5S/c1-31(2,3)30(41)37-26(33-17-21-9-10-25(32)43-21)16-24(34-37)22-15-27(38)36(19-28(39)35-11-13-42-14-12-35)18-23(22)29(40)20-7-5-4-6-8-20/h4-10,15-16,18,33H,11-14,17,19H2,1-3H3.

What are the key properties of 5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one?

5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one has a molecular weight of 622.15 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzoyl-4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyridin-2-one is sourced from PubChem (CID 118959259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).