3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal

C26H28N6O5S — CID 169217273

About 3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal

3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal (PubChem CID 169217273) has the molecular formula C26H28N6O5S and a molecular weight of 536.61 g/mol. Its IUPAC name is 3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal.

Molecular Properties

• Compound Name: 3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal
• PubChem CID: 169217273
• Molecular Formula: C26H28N6O5S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.18
• IUPAC Name: 3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal
• SMILES: C#CC=O.CNCc1cnn(Cc2cc(OC)c3c(NSc4ccc(C(=O)NC)cc4OC)noc3c2)c1
• InChI: InChI=1S/C23H26N6O4S.C3H2O/c1-24-10-15-11-26-29(13-15)12-14-7-18(32-4)21-19(8-14)33-27-22(21)28-34-20-6-5-16(23(30)25-2)9-17(20)31-3;1-2-3-4/h5-9,11,13,24H,10,12H2,1-4H3,(H,25,30)(H,27,28);1,3H
• InChIKey: GEQQMSDBSBWNRU-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 132.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal?

The IUPAC name of 3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal (CID 169217273) is 3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal.

What is the SMILES notation for 3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal?

The canonical SMILES for 3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal is C#CC=O.CNCc1cnn(Cc2cc(OC)c3c(NSc4ccc(C(=O)NC)cc4OC)noc3c2)c1.

What is the InChIKey of 3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal?

The InChIKey is GEQQMSDBSBWNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S.C3H2O/c1-24-10-15-11-26-29(13-15)12-14-7-18(32-4)21-19(8-14)33-27-22(21)28-34-20-6-5-16(23(30)25-2)9-17(20)31-3;1-2-3-4/h5-9,11,13,24H,10,12H2,1-4H3,(H,25,30)(H,27,28);1,3H.

What are the key properties of 3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal?

3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal has a molecular weight of 536.61 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[4-methoxy-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]amino]sulfanyl-N-methylbenzamide;prop-2-ynal is sourced from PubChem (CID 169217273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).