4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C₂₉H₃₈N₆O₆S — CID 11006502

About 4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 11006502) has the molecular formula C₂₉H₃₈N₆O₆S and a molecular weight of 598.73 g/mol. Its IUPAC name is 4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• PubChem CID: 11006502
• Molecular Formula: C₂₉H₃₈N₆O₆S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.26
• IUPAC Name: 4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• SMILES: COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C29H38N6O6S/c1-21(2)41-23-6-4-22(5-7-23)32-29(36)35-10-8-34(9-11-35)28-24-18-26(39-3)27(19-25(24)30-20-31-28)40-15-12-33-13-16-42(37,38)17-14-33/h4-7,18-21H,8-17H2,1-3H3,(H,32,36)
• InChIKey: OYRLHMGUQQVGPI-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 126.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 11006502) is 4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCS(=O)(=O)CC1.

What is the InChIKey of 4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The InChIKey is OYRLHMGUQQVGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6S/c1-21(2)41-23-6-4-22(5-7-23)32-29(36)35-10-8-34(9-11-35)28-24-18-26(39-3)27(19-25(24)30-20-31-28)40-15-12-33-13-16-42(37,38)17-14-33/h4-7,18-21H,8-17H2,1-3H3,(H,32,36).

What are the key properties of 4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 598.73 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11006502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11006502 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.