1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine

C26H40N4O4S — CID 177194546

About 1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine

1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine (PubChem CID 177194546) has the molecular formula C26H40N4O4S and a molecular weight of 504.70 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine
• PubChem CID: 177194546
• Molecular Formula: C26H40N4O4S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.28
• IUPAC Name: 1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine
• SMILES: C=O.CNC(C(=O)N1CCCC1C=O)C(C)(C)C.CNCc1ccc(-c2scnc2C)cc1OC
• InChI: InChI=1S/C13H16N2OS.C12H22N2O2.CH2O/c1-9-13(17-8-15-9)10-4-5-11(7-14-2)12(6-10)16-3;1-12(2,3)10(13-4)11(16)14-7-5-6-9(14)8-15;1-2/h4-6,8,14H,7H2,1-3H3;8-10,13H,5-7H2,1-4H3;1H2
• InChIKey: OZJGOAKWMOBVBS-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	3.47
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-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine?

The IUPAC name of 1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine (CID 177194546) is 1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine.

What is the SMILES notation for 1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine?

The canonical SMILES for 1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine is C=O.CNC(C(=O)N1CCCC1C=O)C(C)(C)C.CNCc1ccc(-c2scnc2C)cc1OC.

What is the InChIKey of 1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine?

The InChIKey is OZJGOAKWMOBVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS.C12H22N2O2.CH2O/c1-9-13(17-8-15-9)10-4-5-11(7-14-2)12(6-10)16-3;1-12(2,3)10(13-4)11(16)14-7-5-6-9(14)8-15;1-2/h4-6,8,14H,7H2,1-3H3;8-10,13H,5-7H2,1-4H3;1H2.

What are the key properties of 1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine?

1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine has a molecular weight of 504.70 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 177194546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).