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

C26H35NO2S — CID 58360443

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

(1S,6S)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4,6-dimethyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide (PubChem CID 58360443) has the molecular formula C26H35NO2S and a molecular weight of 425.64 g/mol. Its IUPAC name is (1S,6S)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4,6-dimethyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: (1S,6S)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4,6-dimethyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide
• PubChem CID: 58360443
• Molecular Formula: C26H35NO2S
• Molecular Weight: 425.64 g/mol
• Exact Mass: 425.24
• IUPAC Name: (1S,6S)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4,6-dimethyl-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)[C@@H](C)C1
• InChI: InChI=1S/C26H35NO2S/c1-18-6-7-23(19(2)14-18)24(28)27(20-8-12-26(13-9-20)17-29-26)21-15-22(30-16-21)10-11-25(3,4)5/h6,15-16,19-20,23H,7-9,12-14,17H2,1-5H3/t19-,20?,23-,26?/m0/s1
• InChIKey: OEXVYZSXMILOIO-LNVQZGFYSA-N
• XLogP: 6.18
• TPSA: 32.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.64
LogP ≤ 5	6.18
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 (1S,6S)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4,6-dimethyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide?

The IUPAC name of (1S,6S)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4,6-dimethyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide (CID 58360443) is (1S,6S)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4,6-dimethyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide.

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

The canonical SMILES for (1S,6S)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4,6-dimethyl-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)[C@@H](C)C1.

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

The InChIKey is OEXVYZSXMILOIO-LNVQZGFYSA-N. The full InChI is InChI=1S/C26H35NO2S/c1-18-6-7-23(19(2)14-18)24(28)27(20-8-12-26(13-9-20)17-29-26)21-15-22(30-16-21)10-11-25(3,4)5/h6,15-16,19-20,23H,7-9,12-14,17H2,1-5H3/t19-,20?,23-,26?/m0/s1.

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

(1S,6S)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4,6-dimethyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide has a molecular weight of 425.64 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S)-N-[5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-4,6-dimethyl-N-(1-oxaspiro[2.5]octan-6-yl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 58360443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).