2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile

C27H30N6O2 — CID 155597639

About 2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile

2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile (PubChem CID 155597639) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
• PubChem CID: 155597639
• Molecular Formula: C27H30N6O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.24
• IUPAC Name: 2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile
• SMILES: CNCC(C)c1ccc(C#N)cc1.Cc1nc(-c2ccc(NC(=O)CC3=CCCC=C3)nc2)no1
• InChI: InChI=1S/C16H16N4O2.C11H14N2/c1-11-18-16(20-22-11)13-7-8-14(17-10-13)19-15(21)9-12-5-3-2-4-6-12;1-9(8-13-2)11-5-3-10(7-12)4-6-11/h3,5-8,10H,2,4,9H2,1H3,(H,17,19,21);3-6,9,13H,8H2,1-2H3
• InChIKey: BYFVNMNJUOZSOL-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 116.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile?

The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile (CID 155597639) is 2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile.

What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile?

The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile is CNCC(C)c1ccc(C#N)cc1.Cc1nc(-c2ccc(NC(=O)CC3=CCCC=C3)nc2)no1.

What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile?

The InChIKey is BYFVNMNJUOZSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2.C11H14N2/c1-11-18-16(20-22-11)13-7-8-14(17-10-13)19-15(21)9-12-5-3-2-4-6-12;1-9(8-13-2)11-5-3-10(7-12)4-6-11/h3,5-8,10H,2,4,9H2,1H3,(H,17,19,21);3-6,9,13H,8H2,1-2H3.

What are the key properties of 2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile?

2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile has a molecular weight of 470.58 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,5-dien-1-yl-N-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]acetamide;4-[1-(methylamino)propan-2-yl]benzonitrile is sourced from PubChem (CID 155597639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).