[1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol

C28H32FN5O3S2 — CID 11664170

About [1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol

[1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol (PubChem CID 11664170) has the molecular formula C28H32FN5O3S2 and a molecular weight of 569.73 g/mol. Its IUPAC name is [1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol
• PubChem CID: 11664170
• Molecular Formula: C28H32FN5O3S2
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.19
• IUPAC Name: [1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol
• SMILES: COc1cc2c(Nc3ncc(SCc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
• InChI: InChI=1S/C28H32FN5O3S2/c1-36-24-13-22-23(14-25(24)37-11-3-8-34-9-6-19(16-35)7-10-34)31-18-32-27(22)33-28-30-15-26(39-28)38-17-20-4-2-5-21(29)12-20/h2,4-5,12-15,18-19,35H,3,6-11,16-17H2,1H3,(H,30,31,32,33)
• InChIKey: SXHXFOOINNUEPW-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 92.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol?

The IUPAC name of [1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol (CID 11664170) is [1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol.

What is the SMILES notation for [1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol?

The canonical SMILES for [1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol is COc1cc2c(Nc3ncc(SCc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1.

What is the InChIKey of [1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol?

The InChIKey is SXHXFOOINNUEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3S2/c1-36-24-13-22-23(14-25(24)37-11-3-8-34-9-6-19(16-35)7-10-34)31-18-32-27(22)33-28-30-15-26(39-28)38-17-20-4-2-5-21(29)12-20/h2,4-5,12-15,18-19,35H,3,6-11,16-17H2,1H3,(H,30,31,32,33).

What are the key properties of [1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol?

[1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol has a molecular weight of 569.73 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-4-yl]methanol is sourced from PubChem (CID 11664170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).