3-benzoyl-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one

C30H26ClN5O4S2 — CID 118959838

About 3-benzoyl-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one

3-benzoyl-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one (PubChem CID 118959838) has the molecular formula C30H26ClN5O4S2 and a molecular weight of 620.16 g/mol. Its IUPAC name is 3-benzoyl-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one.

Molecular Properties

• Compound Name: 3-benzoyl-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one
• PubChem CID: 118959838
• Molecular Formula: C30H26ClN5O4S2
• Molecular Weight: 620.16 g/mol
• Exact Mass: 619.11
• IUPAC Name: 3-benzoyl-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one
• SMILES: CC(C)(C)C(=O)n1nc(-c2cc(C(=O)c3ccccc3)c(=O)n(CC(=O)c3cncs3)c2)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C30H26ClN5O4S2/c1-30(2,3)29(40)36-26(33-13-20-9-10-25(31)42-20)12-22(34-36)19-11-21(27(38)18-7-5-4-6-8-18)28(39)35(15-19)16-23(37)24-14-32-17-41-24/h4-12,14-15,17,33H,13,16H2,1-3H3
• InChIKey: TYBSAKUBLMXXMV-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 115.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.16
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-benzoyl-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one (CID 118959838) is 3-benzoyl-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one.

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

The canonical SMILES for 3-benzoyl-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one is CC(C)(C)C(=O)n1nc(-c2cc(C(=O)c3ccccc3)c(=O)n(CC(=O)c3cncs3)c2)cc1NCc1ccc(Cl)s1.

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

The InChIKey is TYBSAKUBLMXXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O4S2/c1-30(2,3)29(40)36-26(33-13-20-9-10-25(31)42-20)12-22(34-36)19-11-21(27(38)18-7-5-4-6-8-18)28(39)35(15-19)16-23(37)24-14-32-17-41-24/h4-12,14-15,17,33H,13,16H2,1-3H3.

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

3-benzoyl-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one has a molecular weight of 620.16 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzoyl-5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridin-2-one is sourced from PubChem (CID 118959838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).