N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide

C25H29ClN2O2S2 — CID 46261141

About N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide

N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide (PubChem CID 46261141) has the molecular formula C25H29ClN2O2S2 and a molecular weight of 489.11 g/mol. Its IUPAC name is N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
• PubChem CID: 46261141
• Molecular Formula: C25H29ClN2O2S2
• Molecular Weight: 489.11 g/mol
• Exact Mass: 488.14
• IUPAC Name: N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
• SMILES: O=C(NCCSC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCOc3ccc(Cl)cc32)s1
• InChI: InChI=1S/C25H29ClN2O2S2/c26-19-1-2-21-20(12-19)28(6-7-30-21)23-4-3-22(32-23)24(29)27-5-8-31-25-13-16-9-17(14-25)11-18(10-16)15-25/h1-4,12,16-18H,5-11,13-15H2,(H,27,29)
• InChIKey: SVWDUDAWXBYQOR-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.11
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide (CID 46261141) is N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide is O=C(NCCSC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCOc3ccc(Cl)cc32)s1.

What is the InChIKey of N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide?

The InChIKey is SVWDUDAWXBYQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2S2/c26-19-1-2-21-20(12-19)28(6-7-30-21)23-4-3-22(32-23)24(29)27-5-8-31-25-13-16-9-17(14-25)11-18(10-16)15-25/h1-4,12,16-18H,5-11,13-15H2,(H,27,29).

What are the key properties of N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide?

N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide has a molecular weight of 489.11 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-adamantylsulfanyl)ethyl]-5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 46261141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).