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

C25H41N3O3S — CID 154679019

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

ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (PubChem CID 154679019) has the molecular formula C25H41N3O3S and a molecular weight of 463.69 g/mol. Its IUPAC name is ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

Molecular Properties

• Compound Name: ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• PubChem CID: 154679019
• Molecular Formula: C25H41N3O3S
• Molecular Weight: 463.69 g/mol
• Exact Mass: 463.29
• IUPAC Name: ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• SMILES: CC.CC(C)C.CCC(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(CNC=O)cc1
• InChI: InChI=1S/C12H12N2OS.C7H13NO2.C4H10.C2H6/c1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-2-7(10)8-4-3-6(9)5-8;1-4(2)3;1-2/h2-5,7-8H,6H2,1H3,(H,13,15);6,9H,2-5H2,1H3;4H,1-3H3;1-2H3
• InChIKey: DFYKMMIMOOSJSB-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.69
LogP ≤ 5	5.04
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 ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The IUPAC name of ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (CID 154679019) is ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

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

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

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

The InChIKey is DFYKMMIMOOSJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS.C7H13NO2.C4H10.C2H6/c1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-2-7(10)8-4-3-6(9)5-8;1-4(2)3;1-2/h2-5,7-8H,6H2,1H3,(H,13,15);6,9H,2-5H2,1H3;4H,1-3H3;1-2H3.

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

ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide has a molecular weight of 463.69 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is sourced from PubChem (CID 154679019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).