2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

C27H44N4O2S — CID 156754353

About 2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (PubChem CID 156754353) has the molecular formula C27H44N4O2S and a molecular weight of 488.74 g/mol. Its IUPAC name is 2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• PubChem CID: 156754353
• Molecular Formula: C27H44N4O2S
• Molecular Weight: 488.74 g/mol
• Exact Mass: 488.32
• IUPAC Name: 2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• SMILES: CC.CC.CNC(C(=O)N1CCCC1C)C1CC1.Cc1ncsc1-c1ccc(CNC=O)cc1
• InChI: InChI=1S/C12H12N2OS.C11H20N2O.2C2H6/c1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-8-4-3-7-13(8)11(14)10(12-2)9-5-6-9;2*1-2/h2-5,7-8H,6H2,1H3,(H,13,15);8-10,12H,3-7H2,1-2H3;2*1-2H3
• InChIKey: KUKOGXQDHTTZDZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.74
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The IUPAC name of 2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (CID 156754353) is 2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

What is the SMILES notation for 2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The canonical SMILES for 2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is CC.CC.CNC(C(=O)N1CCCC1C)C1CC1.Cc1ncsc1-c1ccc(CNC=O)cc1.

What is the InChIKey of 2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The InChIKey is KUKOGXQDHTTZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS.C11H20N2O.2C2H6/c1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-8-4-3-7-13(8)11(14)10(12-2)9-5-6-9;2*1-2/h2-5,7-8H,6H2,1H3,(H,13,15);8-10,12H,3-7H2,1-2H3;2*1-2H3.

What are the key properties of 2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide has a molecular weight of 488.74 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is sourced from PubChem (CID 156754353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).