[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C31H26N6O2S — CID 58966866

About [2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 58966866) has the molecular formula C31H26N6O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is [2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

• Compound Name: [2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
• PubChem CID: 58966866
• Molecular Formula: C31H26N6O2S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.18
• IUPAC Name: [2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
• SMILES: OCc1ccccc1Sc1ccccc1CNc1nc(NCc2nnc(-c3ccccc3)o2)c2ccccc2n1
• InChI: InChI=1S/C31H26N6O2S/c38-20-23-13-5-9-17-27(23)40-26-16-8-4-12-22(26)18-33-31-34-25-15-7-6-14-24(25)29(35-31)32-19-28-36-37-30(39-28)21-10-2-1-3-11-21/h1-17,38H,18-20H2,(H2,32,33,34,35)
• InChIKey: SYOUZPOQTBQVAZ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 108.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

The IUPAC name of [2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 58966866) is [2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

What is the SMILES notation for [2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

The canonical SMILES for [2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is OCc1ccccc1Sc1ccccc1CNc1nc(NCc2nnc(-c3ccccc3)o2)c2ccccc2n1.

What is the InChIKey of [2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

The InChIKey is SYOUZPOQTBQVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O2S/c38-20-23-13-5-9-17-27(23)40-26-16-8-4-12-22(26)18-33-31-34-25-15-7-6-14-24(25)29(35-31)32-19-28-36-37-30(39-28)21-10-2-1-3-11-21/h1-17,38H,18-20H2,(H2,32,33,34,35).

What are the key properties of [2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

[2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 546.66 g/mol, XLogP of 6.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 58966866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).