4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide

C32H42N6O3S — CID 90374426

About 4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 90374426) has the molecular formula C32H42N6O3S and a molecular weight of 590.79 g/mol. Its IUPAC name is 4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 90374426
• Molecular Formula: C32H42N6O3S
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.30
• IUPAC Name: 4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CCCCC1=CN(c2ccc(NC(=O)Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)cc2)SC(N2CCOCC2)=C1
• InChI: InChI=1S/C32H42N6O3S/c1-3-4-5-24-22-30(37-18-20-41-21-19-37)42-38(23-24)29-12-10-27(11-13-29)35-32(40)34-26-8-6-25(7-9-26)31(39)33-28-14-16-36(2)17-15-28/h6-13,22-23,28H,3-5,14-21H2,1-2H3,(H,33,39)(H2,34,35,40)
• InChIKey: FEMDGTXUSDOTGV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 89.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide (CID 90374426) is 4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide is CCCCC1=CN(c2ccc(NC(=O)Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)cc2)SC(N2CCOCC2)=C1.

What is the InChIKey of 4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is FEMDGTXUSDOTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3S/c1-3-4-5-24-22-30(37-18-20-41-21-19-37)42-38(23-24)29-12-10-27(11-13-29)35-32(40)34-26-8-6-25(7-9-26)31(39)33-28-14-16-36(2)17-15-28/h6-13,22-23,28H,3-5,14-21H2,1-2H3,(H,33,39)(H2,34,35,40).

What are the key properties of 4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide?

4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 590.79 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 90374426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).