methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate

C24H35N5O5S — CID 3826284

About methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate

methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate (PubChem CID 3826284) has the molecular formula C24H35N5O5S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate
• PubChem CID: 3826284
• Molecular Formula: C24H35N5O5S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.24
• IUPAC Name: methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate
• SMILES: COC(=O)CNC(=O)C(C)NC(=O)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1
• InChI: InChI=1S/C24H35N5O5S/c1-16(21(31)26-14-20(30)34-2)27-22(32)19-15-35-23(28-19)18-9-12-29(13-10-18)24(33)25-11-8-17-6-4-3-5-7-17/h6,15-16,18H,3-5,7-14H2,1-2H3,(H,25,33)(H,26,31)(H,27,32)
• InChIKey: UGWUHFNASGADCZ-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate?

The IUPAC name of methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate (CID 3826284) is methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate.

What is the SMILES notation for methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate?

The canonical SMILES for methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate is COC(=O)CNC(=O)C(C)NC(=O)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1.

What is the InChIKey of methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate?

The InChIKey is UGWUHFNASGADCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5S/c1-16(21(31)26-14-20(30)34-2)27-22(32)19-15-35-23(28-19)18-9-12-29(13-10-18)24(33)25-11-8-17-6-4-3-5-7-17/h6,15-16,18H,3-5,7-14H2,1-2H3,(H,25,33)(H,26,31)(H,27,32).

What are the key properties of methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate?

methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate has a molecular weight of 505.64 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoylamino]acetate is sourced from PubChem (CID 3826284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).