(Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide

C23H38N4O2 — CID 138495616

About (Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide

(Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide (PubChem CID 138495616) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is (Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide
• PubChem CID: 138495616
• Molecular Formula: C23H38N4O2
• Molecular Weight: 402.58 g/mol
• Exact Mass: 402.30
• IUPAC Name: (Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide
• SMILES: C=C/C(C)=C/CC1OC(C)C(NC(=O)/C=C\C(C)N2N=C(C)N(C)C2C)CC1C
• InChI: InChI=1S/C23H38N4O2/c1-9-15(2)10-12-22-16(3)14-21(18(5)29-22)24-23(28)13-11-17(4)27-20(7)26(8)19(6)25-27/h9-11,13,16-18,20-22H,1,12,14H2,2-8H3,(H,24,28)/b13-11-,15-10+
• InChIKey: OCMPRMDZTAENPC-TXYYUMDWSA-N
• XLogP: 3.68
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide?

The IUPAC name of (Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide (CID 138495616) is (Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide.

What is the SMILES notation for (Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide?

The canonical SMILES for (Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide is C=C/C(C)=C/CC1OC(C)C(NC(=O)/C=C\C(C)N2N=C(C)N(C)C2C)CC1C.

What is the InChIKey of (Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide?

The InChIKey is OCMPRMDZTAENPC-TXYYUMDWSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-9-15(2)10-12-22-16(3)14-21(18(5)29-22)24-23(28)13-11-17(4)27-20(7)26(8)19(6)25-27/h9-11,13,16-18,20-22H,1,12,14H2,2-8H3,(H,24,28)/b13-11-,15-10+.

What are the key properties of (Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide?

(Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide has a molecular weight of 402.58 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide is sourced from PubChem (CID 138495616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).