[5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol

C29H35N3O4S2 — CID 143937474

About [5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol

[5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol (PubChem CID 143937474) has the molecular formula C29H35N3O4S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is [5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol.

Molecular Properties

• Compound Name: [5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol
• PubChem CID: 143937474
• Molecular Formula: C29H35N3O4S2
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.21
• IUPAC Name: [5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol
• SMILES: CC(C)(C)OC(O)N(CCc1cnc(C(O)(c2ccccc2)c2ccccc2)o1)Cc1ncc(CCS)s1
• InChI: InChI=1S/C29H35N3O4S2/c1-28(2,3)36-27(33)32(20-25-30-19-24(38-25)15-17-37)16-14-23-18-31-26(35-23)29(34,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-19,27,33-34,37H,14-17,20H2,1-3H3
• InChIKey: OFFSHJBZLMQDEQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 91.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol?

The IUPAC name of [5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol (CID 143937474) is [5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol.

What is the SMILES notation for [5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol?

The canonical SMILES for [5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol is CC(C)(C)OC(O)N(CCc1cnc(C(O)(c2ccccc2)c2ccccc2)o1)Cc1ncc(CCS)s1.

What is the InChIKey of [5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol?

The InChIKey is OFFSHJBZLMQDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S2/c1-28(2,3)36-27(33)32(20-25-30-19-24(38-25)15-17-37)16-14-23-18-31-26(35-23)29(34,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-19,27,33-34,37H,14-17,20H2,1-3H3.

What are the key properties of [5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol?

[5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol has a molecular weight of 553.75 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-[[5-(2-sulfanylethyl)-1,3-thiazol-2-yl]methyl]amino]ethyl]-1,3-oxazol-2-yl]-diphenylmethanol is sourced from PubChem (CID 143937474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).