1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane

C28H40N4O5S — CID 176683442

About 1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane

1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane (PubChem CID 176683442) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane.

Molecular Properties

• Compound Name: 1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane
• PubChem CID: 176683442
• Molecular Formula: C28H40N4O5S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.27
• IUPAC Name: 1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane
• SMILES: CCC.Cc1cc(CC(=O)N2CCC(O)C2)on1.Cc1ncsc1-c1ccc(CNC=O)c(OC(C)C)c1
• InChI: InChI=1S/C15H18N2O2S.C10H14N2O3.C3H8/c1-10(2)19-14-6-12(15-11(3)17-9-20-15)4-5-13(14)7-16-8-18;1-7-4-9(15-11-7)5-10(14)12-3-2-8(13)6-12;1-3-2/h4-6,8-10H,7H2,1-3H3,(H,16,18);4,8,13H,2-3,5-6H2,1H3;3H2,1-2H3
• InChIKey: NMPMBARVXZCSSR-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane?

The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane (CID 176683442) is 1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane.

What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane?

The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane is CCC.Cc1cc(CC(=O)N2CCC(O)C2)on1.Cc1ncsc1-c1ccc(CNC=O)c(OC(C)C)c1.

What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane?

The InChIKey is NMPMBARVXZCSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S.C10H14N2O3.C3H8/c1-10(2)19-14-6-12(15-11(3)17-9-20-15)4-5-13(14)7-16-8-18;1-7-4-9(15-11-7)5-10(14)12-3-2-8(13)6-12;1-3-2/h4-6,8-10H,7H2,1-3H3,(H,16,18);4,8,13H,2-3,5-6H2,1H3;3H2,1-2H3.

What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane?

1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane has a molecular weight of 544.72 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane is sourced from PubChem (CID 176683442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).