2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C26H40N4O4S — CID 164604278

About 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604278) has the molecular formula C26H40N4O4S and a molecular weight of 504.70 g/mol. Its IUPAC name is 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 164604278
• Molecular Formula: C26H40N4O4S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.28
• IUPAC Name: 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: CCCC(CC)COCCNC(=O)C1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2
• InChI: InChI=1S/C26H40N4O4S/c1-5-7-18(6-2)13-34-9-8-28-22(31)20-12-29(24(33)21-11-27-17-35-21)14-26(20)15-30(16-26)23(32)19-10-25(19,3)4/h11,17-20H,5-10,12-16H2,1-4H3,(H,28,31)/t18?,19-,20?/m1/s1
• InChIKey: OOKRNUIYDLSTHL-IOJLRTSASA-N
• XLogP: 3.05
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604278) is 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is CCCC(CC)COCCNC(=O)C1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2.

What is the InChIKey of 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is OOKRNUIYDLSTHL-IOJLRTSASA-N. The full InChI is InChI=1S/C26H40N4O4S/c1-5-7-18(6-2)13-34-9-8-28-22(31)20-12-29(24(33)21-11-27-17-35-21)14-26(20)15-30(16-26)23(32)19-10-25(19,3)4/h11,17-20H,5-10,12-16H2,1-4H3,(H,28,31)/t18?,19-,20?/m1/s1.

What are the key properties of 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 504.70 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[2-(2-ethylpentoxy)ethyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).