ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

C26H44N4O3S — CID 166540468

About ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (PubChem CID 166540468) has the molecular formula C26H44N4O3S and a molecular weight of 492.73 g/mol. Its IUPAC name is ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

Molecular Properties

• Compound Name: ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• PubChem CID: 166540468
• Molecular Formula: C26H44N4O3S
• Molecular Weight: 492.73 g/mol
• Exact Mass: 492.31
• IUPAC Name: ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• SMILES: CC.CC(C)C.CCNCC(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(CNC=O)cc1
• InChI: InChI=1S/C12H12N2OS.C8H16N2O2.C4H10.C2H6/c1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-2-9-5-8(12)10-4-3-7(11)6-10;1-4(2)3;1-2/h2-5,7-8H,6H2,1H3,(H,13,15);7,9,11H,2-6H2,1H3;4H,1-3H3;1-2H3
• InChIKey: ABQYXIHPBATDNX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.73
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (CID 166540468) is ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

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

The canonical SMILES for ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is CC.CC(C)C.CCNCC(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(CNC=O)cc1.

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

The InChIKey is ABQYXIHPBATDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS.C8H16N2O2.C4H10.C2H6/c1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-2-9-5-8(12)10-4-3-7(11)6-10;1-4(2)3;1-2/h2-5,7-8H,6H2,1H3,(H,13,15);7,9,11H,2-6H2,1H3;4H,1-3H3;1-2H3.

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

ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide has a molecular weight of 492.73 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is sourced from PubChem (CID 166540468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).