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

IUPAC4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCS(=O)(=O)CC1
InChIInChI=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)
InChIKeyOYRLHMGUQQVGPI-UHFFFAOYSA-N
MW598.73 g/mol
LogP2.89
Rot. Bonds9

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 Name4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID11006502
Molecular FormulaC29H38N6O6S
Molecular Weight598.73 g/mol
Exact Mass598.26
IUPAC Name4-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCS(=O)(=O)CC1
InChIInChI=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)
InChIKeyOYRLHMGUQQVGPI-UHFFFAOYSA-N
XLogP2.89
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).