2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

C26H36N4O3S — CID 130370769

About 2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 130370769) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is 2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
• PubChem CID: 130370769
• Molecular Formula: C26H36N4O3S
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.25
• IUPAC Name: 2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
• SMILES: C=C/C=C(\C=C/Cc1c(-c2nc(CC(=O)NCC3CCOCC3)cs2)cnn1C(C)(C)C)CO
• InChI: InChI=1S/C26H36N4O3S/c1-5-7-20(17-31)8-6-9-23-22(16-28-30(23)26(2,3)4)25-29-21(18-34-25)14-24(32)27-15-19-10-12-33-13-11-19/h5-8,16,18-19,31H,1,9-15,17H2,2-4H3,(H,27,32)/b8-6-,20-7+
• InChIKey: QQWLOCZTCHYVCO-JJIYDHLLSA-N
• XLogP: 4.05
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?

The IUPAC name of 2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (CID 130370769) is 2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?

The canonical SMILES for 2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is C=C/C=C(\C=C/Cc1c(-c2nc(CC(=O)NCC3CCOCC3)cs2)cnn1C(C)(C)C)CO.

What is the InChIKey of 2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?

The InChIKey is QQWLOCZTCHYVCO-JJIYDHLLSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-5-7-20(17-31)8-6-9-23-22(16-28-30(23)26(2,3)4)25-29-21(18-34-25)14-24(32)27-15-19-10-12-33-13-11-19/h5-8,16,18-19,31H,1,9-15,17H2,2-4H3,(H,27,32)/b8-6-,20-7+.

What are the key properties of 2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?

2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 484.67 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 130370769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).