1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone

C28H38N4O2S — CID 123733618

About 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone

1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 123733618) has the molecular formula C28H38N4O2S and a molecular weight of 494.71 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
• PubChem CID: 123733618
• Molecular Formula: C28H38N4O2S
• Molecular Weight: 494.71 g/mol
• Exact Mass: 494.27
• IUPAC Name: 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
• SMILES: CCC(C)CC(C/N=C(\C)Cc1cncs1)c1ccc2c(c1)N(C(=O)C1CC1)CC(C)N2C(C)=O
• InChI: InChI=1S/C28H38N4O2S/c1-6-18(2)11-24(14-30-19(3)12-25-15-29-17-35-25)23-9-10-26-27(13-23)31(28(34)22-7-8-22)16-20(4)32(26)21(5)33/h9-10,13,15,17-18,20,22,24H,6-8,11-12,14,16H2,1-5H3/b30-19+
• InChIKey: LTUMTFZBGUQIIU-NDZAJKAJSA-N
• XLogP: 5.86
• TPSA: 65.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.71
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?

The IUPAC name of 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone (CID 123733618) is 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone is CCC(C)CC(C/N=C(\C)Cc1cncs1)c1ccc2c(c1)N(C(=O)C1CC1)CC(C)N2C(C)=O.

What is the InChIKey of 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?

The InChIKey is LTUMTFZBGUQIIU-NDZAJKAJSA-N. The full InChI is InChI=1S/C28H38N4O2S/c1-6-18(2)11-24(14-30-19(3)12-25-15-29-17-35-25)23-9-10-26-27(13-23)31(28(34)22-7-8-22)16-20(4)32(26)21(5)33/h9-10,13,15,17-18,20,22,24H,6-8,11-12,14,16H2,1-5H3/b30-19+.

What are the key properties of 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?

1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 494.71 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyclopropanecarbonyl)-2-methyl-6-[4-methyl-1-[1-(1,3-thiazol-5-yl)propan-2-ylideneamino]hexan-2-yl]-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 123733618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).