N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide

C29H29BrN4O4S — CID 141236000

About N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide

N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide (PubChem CID 141236000) has the molecular formula C29H29BrN4O4S and a molecular weight of 609.55 g/mol. Its IUPAC name is N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide
• PubChem CID: 141236000
• Molecular Formula: C29H29BrN4O4S
• Molecular Weight: 609.55 g/mol
• Exact Mass: 608.11
• IUPAC Name: N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide
• SMILES: Cc1nsc2nc(C(C(C)C)N(CCC3OC=CO3)C(=O)c3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c12
• InChI: InChI=1S/C29H29BrN4O4S/c1-18(2)25(33(14-13-23-37-15-16-38-23)28(35)21-9-11-22(30)12-10-21)26-31-27-24(19(3)32-39-27)29(36)34(26)17-20-7-5-4-6-8-20/h4-12,15-16,18,23,25H,13-14,17H2,1-3H3
• InChIKey: GHOMHSFTMNCBSO-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 86.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide?

The IUPAC name of N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide (CID 141236000) is N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide.

What is the SMILES notation for N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide?

The canonical SMILES for N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide is Cc1nsc2nc(C(C(C)C)N(CCC3OC=CO3)C(=O)c3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c12.

What is the InChIKey of N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide?

The InChIKey is GHOMHSFTMNCBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O4S/c1-18(2)25(33(14-13-23-37-15-16-38-23)28(35)21-9-11-22(30)12-10-21)26-31-27-24(19(3)32-39-27)29(36)34(26)17-20-7-5-4-6-8-20/h4-12,15-16,18,23,25H,13-14,17H2,1-3H3.

What are the key properties of N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide?

N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide has a molecular weight of 609.55 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromo-N-[2-(1,3-dioxol-2-yl)ethyl]benzamide is sourced from PubChem (CID 141236000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).