(1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide

C25H33NO2S — CID 73292202

About (1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide

(1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide (PubChem CID 73292202) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is (1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide
• PubChem CID: 73292202
• Molecular Formula: C25H33NO2S
• Molecular Weight: 411.61 g/mol
• Exact Mass: 411.22
• IUPAC Name: (1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide
• SMILES: CC1=CC[C@H](C(=O)N(c2csc(C#CC(C)(C)C)c2)C2CCC3(CC2)CO3)CC1
• InChI: InChI=1S/C25H33NO2S/c1-18-5-7-19(8-6-18)23(27)26(20-9-13-25(14-10-20)17-28-25)21-15-22(29-16-21)11-12-24(2,3)4/h5,15-16,19-20H,6-10,13-14,17H2,1-4H3/t19-,20?,25?/m0/s1
• InChIKey: LWGNUEYRTHAEHG-IXCHTMLJSA-N
• XLogP: 5.94
• TPSA: 32.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide?

The IUPAC name of (1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide (CID 73292202) is (1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide.

What is the SMILES notation for (1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide?

The canonical SMILES for (1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide is CC1=CC[C@H](C(=O)N(c2csc(C#CC(C)(C)C)c2)C2CCC3(CC2)CO3)CC1.

What is the InChIKey of (1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide?

The InChIKey is LWGNUEYRTHAEHG-IXCHTMLJSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-18-5-7-19(8-6-18)23(27)26(20-9-13-25(14-10-20)17-28-25)21-15-22(29-16-21)11-12-24(2,3)4/h5,15-16,19-20H,6-10,13-14,17H2,1-4H3/t19-,20?,25?/m0/s1.

What are the key properties of (1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide?

(1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide has a molecular weight of 411.61 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4-methyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 73292202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).