cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide

C30H44N4O2S — CID 155726247

About cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide

cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide (PubChem CID 155726247) has the molecular formula C30H44N4O2S and a molecular weight of 524.78 g/mol. Its IUPAC name is cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide.

Molecular Properties

• Compound Name: cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide
• PubChem CID: 155726247
• Molecular Formula: C30H44N4O2S
• Molecular Weight: 524.78 g/mol
• Exact Mass: 524.32
• IUPAC Name: cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide
• SMILES: C1CCCCC1.C=C.C=C(C(C)NC(=O)CNC)N1CCCC1c1nc(C(=O)c2ccc(C)cc2)cs1
• InChI: InChI=1S/C22H28N4O2S.C6H12.C2H4/c1-14-7-9-17(10-8-14)21(28)18-13-29-22(25-18)19-6-5-11-26(19)16(3)15(2)24-20(27)12-23-4;1-2-4-6-5-3-1;1-2/h7-10,13,15,19,23H,3,5-6,11-12H2,1-2,4H3,(H,24,27);1-6H2;1-2H2
• InChIKey: XWOKWEBUQOKARJ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.78
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide?

The IUPAC name of cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide (CID 155726247) is cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide.

What is the SMILES notation for cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide?

The canonical SMILES for cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide is C1CCCCC1.C=C.C=C(C(C)NC(=O)CNC)N1CCCC1c1nc(C(=O)c2ccc(C)cc2)cs1.

What is the InChIKey of cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide?

The InChIKey is XWOKWEBUQOKARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S.C6H12.C2H4/c1-14-7-9-17(10-8-14)21(28)18-13-29-22(25-18)19-6-5-11-26(19)16(3)15(2)24-20(27)12-23-4;1-2-4-6-5-3-1;1-2/h7-10,13,15,19,23H,3,5-6,11-12H2,1-2,4H3,(H,24,27);1-6H2;1-2H2.

What are the key properties of cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide?

cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide has a molecular weight of 524.78 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexane;ethene;2-(methylamino)-N-[3-[2-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]but-3-en-2-yl]acetamide is sourced from PubChem (CID 155726247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).