5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide

C28H35N3O4S — CID 137255294

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide (PubChem CID 137255294) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 137255294
• Molecular Formula: C28H35N3O4S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.23
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)CCN(CCSCC)C2
• InChI: InChI=1S/C28H35N3O4S/c1-5-29-28(34)26-25(27(35-30-26)22-14-21(17(3)4)23(32)15-24(22)33)19-7-8-20-16-31(11-12-36-6-2)10-9-18(20)13-19/h7-8,13-15,17,32-33H,5-6,9-12,16H2,1-4H3,(H,29,34)
• InChIKey: TWWNXRXRZNBDNB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide (CID 137255294) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)CCN(CCSCC)C2.

What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is TWWNXRXRZNBDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-5-29-28(34)26-25(27(35-30-26)22-14-21(17(3)4)23(32)15-24(22)33)19-7-8-20-16-31(11-12-36-6-2)10-9-18(20)13-19/h7-8,13-15,17,32-33H,5-6,9-12,16H2,1-4H3,(H,29,34).

What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 509.67 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 137255294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).