1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea

C30H38N6O7S — CID 141248837

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea (PubChem CID 141248837) has the molecular formula C30H38N6O7S and a molecular weight of 626.74 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea
• PubChem CID: 141248837
• Molecular Formula: C30H38N6O7S
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.25
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea
• SMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OCCCN1CCS(O)(O)CC1
• InChI: InChI=1S/C30H38N6O7S/c1-30(2,3)26-18-27(35-43-26)34-29(37)33-20-7-5-8-21(15-20)42-28-22-16-25(24(40-4)17-23(22)31-19-32-28)41-12-6-9-36-10-13-44(38,39)14-11-36/h5,7-8,15-19,38-39H,6,9-14H2,1-4H3,(H2,33,34,35,37)
• InChIKey: ZVTPTKDBGYLLEJ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 164.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea (CID 141248837) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OCCCN1CCS(O)(O)CC1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea?

The InChIKey is ZVTPTKDBGYLLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O7S/c1-30(2,3)26-18-27(35-43-26)34-29(37)33-20-7-5-8-21(15-20)42-28-22-16-25(24(40-4)17-23(22)31-19-32-28)41-12-6-9-36-10-13-44(38,39)14-11-36/h5,7-8,15-19,38-39H,6,9-14H2,1-4H3,(H2,33,34,35,37).

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea has a molecular weight of 626.74 g/mol, XLogP of 6.20, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[3-(1,1-dihydroxy-1,4-thiazinan-4-yl)propoxy]-7-methoxyquinazolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 141248837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).