butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

C26H40N4O4S — CID 155706714

About butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (PubChem CID 155706714) has the molecular formula C26H40N4O4S and a molecular weight of 504.70 g/mol. Its IUPAC name is butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

Molecular Properties

• Compound Name: butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• PubChem CID: 155706714
• Molecular Formula: C26H40N4O4S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.28
• IUPAC Name: butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• SMILES: CC(C)(C)CC(=O)N1CCC(O)C1.CCCC(N)=O.Cc1ncsc1-c1ccc(CNC=O)cc1
• InChI: InChI=1S/C12H12N2OS.C10H19NO2.C4H9NO/c1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2-3-4(5)6/h2-5,7-8H,6H2,1H3,(H,13,15);8,12H,4-7H2,1-3H3;2-3H2,1H3,(H2,5,6)
• InChIKey: MHRQYAQACJBZMM-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	3.65
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 butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The IUPAC name of butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (CID 155706714) is butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

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

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

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

The InChIKey is MHRQYAQACJBZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS.C10H19NO2.C4H9NO/c1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2-3-4(5)6/h2-5,7-8H,6H2,1H3,(H,13,15);8,12H,4-7H2,1-3H3;2-3H2,1H3,(H2,5,6).

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

butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide has a molecular weight of 504.70 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is sourced from PubChem (CID 155706714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).