2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C26H38N4O2S — CID 110067441

About 2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110067441) has the molecular formula C26H38N4O2S and a molecular weight of 470.68 g/mol. Its IUPAC name is 2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 110067441
• Molecular Formula: C26H38N4O2S
• Molecular Weight: 470.68 g/mol
• Exact Mass: 470.27
• IUPAC Name: 2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCc3nccs3)ccc21
• InChI: InChI=1S/C26H38N4O2S/c1-20(2)18-29-14-7-5-4-6-8-15-30(21(3)31)24-10-9-22(17-23(24)19-29)26(32)28-12-11-25-27-13-16-33-25/h9-10,13,16-17,20H,4-8,11-12,14-15,18-19H2,1-3H3,(H,28,32)
• InChIKey: MOIBWXNIGKQYQQ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.68
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of 2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110067441) is 2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for 2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for 2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCCc3nccs3)ccc21.

What is the InChIKey of 2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is MOIBWXNIGKQYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2S/c1-20(2)18-29-14-7-5-4-6-8-15-30(21(3)31)24-10-9-22(17-23(24)19-29)26(32)28-12-11-25-27-13-16-33-25/h9-10,13,16-17,20H,4-8,11-12,14-15,18-19H2,1-3H3,(H,28,32).

What are the key properties of 2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 470.68 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-10-(2-methylpropyl)-N-[2-(1,3-thiazol-2-yl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110067441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).