2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

C35H40N6O3S — CID 46202627

About 2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 46202627) has the molecular formula C35H40N6O3S and a molecular weight of 624.81 g/mol. Its IUPAC name is 2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
• PubChem CID: 46202627
• Molecular Formula: C35H40N6O3S
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.29
• IUPAC Name: 2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
• SMILES: COc1cc2c(Nc3nc4ccc(C(=O)Nc5c(C)cc(C)cc5C)cc4s3)ncnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C35H40N6O3S/c1-21-9-12-41(13-10-21)11-6-14-44-30-19-28-26(18-29(30)43-5)33(37-20-36-28)40-35-38-27-8-7-25(17-31(27)45-35)34(42)39-32-23(3)15-22(2)16-24(32)4/h7-8,15-21H,6,9-14H2,1-5H3,(H,39,42)(H,36,37,38,40)
• InChIKey: SODGLPCOTZQDMD-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 46202627) is 2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is COc1cc2c(Nc3nc4ccc(C(=O)Nc5c(C)cc(C)cc5C)cc4s3)ncnc2cc1OCCCN1CCC(C)CC1.

What is the InChIKey of 2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?

The InChIKey is SODGLPCOTZQDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O3S/c1-21-9-12-41(13-10-21)11-6-14-44-30-19-28-26(18-29(30)43-5)33(37-20-36-28)40-35-38-27-8-7-25(17-31(27)45-35)34(42)39-32-23(3)15-22(2)16-24(32)4/h7-8,15-21H,6,9-14H2,1-5H3,(H,39,42)(H,36,37,38,40).

What are the key properties of 2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?

2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 624.81 g/mol, XLogP of 7.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 46202627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).