6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal

C29H41N3O5S — CID 169217407

About 6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal

6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal (PubChem CID 169217407) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is 6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal.

Molecular Properties

• Compound Name: 6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal
• PubChem CID: 169217407
• Molecular Formula: C29H41N3O5S
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.28
• IUPAC Name: 6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal
• SMILES: C#CC=O.CCc1ccc(OC)c(SNc2noc3cc(CC)cc(OC)c23)c1.CN1CCCCC1.CO
• InChI: InChI=1S/C19H22N2O3S.C6H13N.C3H2O.CH4O/c1-5-12-7-8-14(22-3)17(11-12)25-21-19-18-15(23-4)9-13(6-2)10-16(18)24-20-19;1-7-5-3-2-4-6-7;1-2-3-4;1-2/h7-11H,5-6H2,1-4H3,(H,20,21);2-6H2,1H3;1,3H;2H,1H3
• InChIKey: PLNGFKALKJUSSS-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 97.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal?

The IUPAC name of 6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal (CID 169217407) is 6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal.

What is the SMILES notation for 6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal?

The canonical SMILES for 6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal is C#CC=O.CCc1ccc(OC)c(SNc2noc3cc(CC)cc(OC)c23)c1.CN1CCCCC1.CO.

What is the InChIKey of 6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal?

The InChIKey is PLNGFKALKJUSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S.C6H13N.C3H2O.CH4O/c1-5-12-7-8-14(22-3)17(11-12)25-21-19-18-15(23-4)9-13(6-2)10-16(18)24-20-19;1-7-5-3-2-4-6-7;1-2-3-4;1-2/h7-11H,5-6H2,1-4H3,(H,20,21);2-6H2,1H3;1,3H;2H,1H3.

What are the key properties of 6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal?

6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal has a molecular weight of 543.73 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal is sourced from PubChem (CID 169217407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).