ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine

C33H44N4O4S — CID 155583341

About ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine

ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine (PubChem CID 155583341) has the molecular formula C33H44N4O4S and a molecular weight of 592.81 g/mol. Its IUPAC name is ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine.

Molecular Properties

• Compound Name: ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine
• PubChem CID: 155583341
• Molecular Formula: C33H44N4O4S
• Molecular Weight: 592.81 g/mol
• Exact Mass: 592.31
• IUPAC Name: ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine
• SMILES: CC.CC(C)C(C(=O)N1CC(O)CC1C=O)N1Cc2ccccc2C1=O.CNCc1ccc(-c2scnc2C)cc1C
• InChI: InChI=1S/C18H22N2O4.C13H16N2S.C2H6/c1-11(2)16(18(24)19-9-14(22)7-13(19)10-21)20-8-12-5-3-4-6-15(12)17(20)23;1-9-6-11(4-5-12(9)7-14-3)13-10(2)15-8-16-13;1-2/h3-6,10-11,13-14,16,22H,7-9H2,1-2H3;4-6,8,14H,7H2,1-3H3;1-2H3
• InChIKey: ATMAGGHIDUYJEO-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.81
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine?

The IUPAC name of ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine (CID 155583341) is ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine.

What is the SMILES notation for ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine?

The canonical SMILES for ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine is CC.CC(C)C(C(=O)N1CC(O)CC1C=O)N1Cc2ccccc2C1=O.CNCc1ccc(-c2scnc2C)cc1C.

What is the InChIKey of ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine?

The InChIKey is ATMAGGHIDUYJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4.C13H16N2S.C2H6/c1-11(2)16(18(24)19-9-14(22)7-13(19)10-21)20-8-12-5-3-4-6-15(12)17(20)23;1-9-6-11(4-5-12(9)7-14-3)13-10(2)15-8-16-13;1-2/h3-6,10-11,13-14,16,22H,7-9H2,1-2H3;4-6,8,14H,7H2,1-3H3;1-2H3.

What are the key properties of ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine?

ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine has a molecular weight of 592.81 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-hydroxy-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine is sourced from PubChem (CID 155583341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).