4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide

C25H25N3O2S2 — CID 46336445

About 4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide

4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 46336445) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
• PubChem CID: 46336445
• Molecular Formula: C25H25N3O2S2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.14
• IUPAC Name: 4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
• SMILES: Cc1csc2nc(CSc3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)cc(=O)n12
• InChI: InChI=1S/C25H25N3O2S2/c1-16-14-32-24-26-19(13-22(29)28(16)24)15-31-21-8-6-5-7-20(21)27-23(30)17-9-11-18(12-10-17)25(2,3)4/h5-14H,15H2,1-4H3,(H,27,30)
• InChIKey: PNOGVDOAXSKSBL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 63.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide (CID 46336445) is 4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide is Cc1csc2nc(CSc3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)cc(=O)n12.

What is the InChIKey of 4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?

The InChIKey is PNOGVDOAXSKSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-16-14-32-24-26-19(13-22(29)28(16)24)15-31-21-8-6-5-7-20(21)27-23(30)17-9-11-18(12-10-17)25(2,3)4/h5-14H,15H2,1-4H3,(H,27,30).

What are the key properties of 4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?

4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 463.63 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 46336445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).