1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

C24H36N4O4S2 — CID 170568688

About 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (PubChem CID 170568688) has the molecular formula C24H36N4O4S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

Molecular Properties

• Compound Name: 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• PubChem CID: 170568688
• Molecular Formula: C24H36N4O4S2
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.22
• IUPAC Name: 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• SMILES: CC(C)(S)CC(=O)N1CCC(O)C1.CNC(C)=O.Cc1ncsc1-c1ccc(CNC=O)cc1
• InChI: InChI=1S/C12H12N2OS.C9H17NO2S.C3H7NO/c1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-9(2,13)5-8(12)10-4-3-7(11)6-10;1-3(5)4-2/h2-5,7-8H,6H2,1H3,(H,13,15);7,11,13H,3-6H2,1-2H3;1-2H3,(H,4,5)
• InChIKey: CIUDZQGRQAVLQZ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 111.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (CID 170568688) is 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is CC(C)(S)CC(=O)N1CCC(O)C1.CNC(C)=O.Cc1ncsc1-c1ccc(CNC=O)cc1.

What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The InChIKey is CIUDZQGRQAVLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS.C9H17NO2S.C3H7NO/c1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-9(2,13)5-8(12)10-4-3-7(11)6-10;1-3(5)4-2/h2-5,7-8H,6H2,1H3,(H,13,15);7,11,13H,3-6H2,1-2H3;1-2H3,(H,4,5).

What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide has a molecular weight of 508.71 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is sourced from PubChem (CID 170568688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).