3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide

C36H40N4O6S — CID 71147937

About 3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide

3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide (PubChem CID 71147937) has the molecular formula C36H40N4O6S and a molecular weight of 656.81 g/mol. Its IUPAC name is 3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide
• PubChem CID: 71147937
• Molecular Formula: C36H40N4O6S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.27
• IUPAC Name: 3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide
• SMILES: COCCN(C)c1ccc(NC(=O)c2ccc(OC)c(-c3ccc(C(=O)Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)cc3)c2)cc1
• InChI: InChI=1S/C36H40N4O6S/c1-39(18-21-45-2)32-15-13-31(14-16-32)38-36(42)29-10-17-34(46-3)33(24-29)27-6-8-28(9-7-27)35(41)37-30-11-4-26(5-12-30)25-40-19-22-47(43,44)23-20-40/h4-17,24H,18-23,25H2,1-3H3,(H,37,41)(H,38,42)
• InChIKey: VDTFKYAONDMPCJ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide?

The IUPAC name of 3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide (CID 71147937) is 3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide.

What is the SMILES notation for 3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide?

The canonical SMILES for 3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide is COCCN(C)c1ccc(NC(=O)c2ccc(OC)c(-c3ccc(C(=O)Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)cc3)c2)cc1.

What is the InChIKey of 3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide?

The InChIKey is VDTFKYAONDMPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O6S/c1-39(18-21-45-2)32-15-13-31(14-16-32)38-36(42)29-10-17-34(46-3)33(24-29)27-6-8-28(9-7-27)35(41)37-30-11-4-26(5-12-30)25-40-19-22-47(43,44)23-20-40/h4-17,24H,18-23,25H2,1-3H3,(H,37,41)(H,38,42).

What are the key properties of 3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide?

3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide has a molecular weight of 656.81 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide is sourced from PubChem (CID 71147937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).