2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide

C24H38N4O3S — CID 156899132

About 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide

2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide (PubChem CID 156899132) has the molecular formula C24H38N4O3S and a molecular weight of 462.66 g/mol. Its IUPAC name is 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide.

Molecular Properties

• Compound Name: 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide
• PubChem CID: 156899132
• Molecular Formula: C24H38N4O3S
• Molecular Weight: 462.66 g/mol
• Exact Mass: 462.27
• IUPAC Name: 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide
• SMILES: CC.CC1CCCN1C(=O)C(N)C(C)(C)C.O=CNCc1ccc(-c2scnc2O)cc1
• InChI: InChI=1S/C11H10N2O2S.C11H22N2O.C2H6/c14-6-12-5-8-1-3-9(4-2-8)10-11(15)13-7-16-10;1-8-6-5-7-13(8)10(14)9(12)11(2,3)4;1-2/h1-4,6-7,15H,5H2,(H,12,14);8-9H,5-7,12H2,1-4H3;1-2H3
• InChIKey: XCDYUKRGRSCAOT-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 108.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The IUPAC name of 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide (CID 156899132) is 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide.

What is the SMILES notation for 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The canonical SMILES for 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide is CC.CC1CCCN1C(=O)C(N)C(C)(C)C.O=CNCc1ccc(-c2scnc2O)cc1.

What is the InChIKey of 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The InChIKey is XCDYUKRGRSCAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S.C11H22N2O.C2H6/c14-6-12-5-8-1-3-9(4-2-8)10-11(15)13-7-16-10;1-8-6-5-7-13(8)10(14)9(12)11(2,3)4;1-2/h1-4,6-7,15H,5H2,(H,12,14);8-9H,5-7,12H2,1-4H3;1-2H3.

What are the key properties of 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide?

2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide has a molecular weight of 462.66 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide is sourced from PubChem (CID 156899132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).