5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine

C26H34N4OS — CID 144893881

About 5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine

5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine (PubChem CID 144893881) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine
• PubChem CID: 144893881
• Molecular Formula: C26H34N4OS
• Molecular Weight: 450.65 g/mol
• Exact Mass: 450.25
• IUPAC Name: 5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine
• SMILES: CCc1ccc(C(C)N2CCc3ccc(SNc4noc(C(C)(C)C)c4C)cc3C2)cn1
• InChI: InChI=1S/C26H34N4OS/c1-7-22-10-8-20(15-27-22)18(3)30-13-12-19-9-11-23(14-21(19)16-30)32-29-25-17(2)24(31-28-25)26(4,5)6/h8-11,14-15,18H,7,12-13,16H2,1-6H3,(H,28,29)
• InChIKey: WXAVKQJGSFXSFU-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 54.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.65
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine?

The IUPAC name of 5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine (CID 144893881) is 5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine.

What is the SMILES notation for 5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine?

The canonical SMILES for 5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine is CCc1ccc(C(C)N2CCc3ccc(SNc4noc(C(C)(C)C)c4C)cc3C2)cn1.

What is the InChIKey of 5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine?

The InChIKey is WXAVKQJGSFXSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-7-22-10-8-20(15-27-22)18(3)30-13-12-19-9-11-23(14-21(19)16-30)32-29-25-17(2)24(31-28-25)26(4,5)6/h8-11,14-15,18H,7,12-13,16H2,1-6H3,(H,28,29).

What are the key properties of 5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine?

5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine has a molecular weight of 450.65 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[2-[1-(6-ethyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfanyl]-4-methyl-1,2-oxazol-3-amine is sourced from PubChem (CID 144893881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).