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

C30H46N4O3S — CID 155584746

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

ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)-2-(1,2-oxazol-5-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (PubChem CID 155584746) has the molecular formula C30H46N4O3S and a molecular weight of 542.79 g/mol. Its IUPAC name is ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)-2-(1,2-oxazol-5-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.

Molecular Properties

• Compound Name: ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)-2-(1,2-oxazol-5-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
• PubChem CID: 155584746
• Molecular Formula: C30H46N4O3S
• Molecular Weight: 542.79 g/mol
• Exact Mass: 542.33
• IUPAC Name: ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)-2-(1,2-oxazol-5-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
• SMILES: CC.CC.CC(C)C(C(=O)N1CCCC1C)c1ccno1.Cc1ncsc1-c1ccc(C(C)NC=O)cc1
• InChI: InChI=1S/C13H20N2O2.C13H14N2OS.2C2H6/c1-9(2)12(11-6-7-14-17-11)13(16)15-8-4-5-10(15)3;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;2*1-2/h6-7,9-10,12H,4-5,8H2,1-3H3;3-9H,1-2H3,(H,14,16);2*1-2H3
• InChIKey: WXTDWTZYQAXXRE-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.79
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
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 ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)-2-(1,2-oxazol-5-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

The IUPAC name of ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)-2-(1,2-oxazol-5-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (CID 155584746) is ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)-2-(1,2-oxazol-5-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.

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

The canonical SMILES for ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)-2-(1,2-oxazol-5-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is CC.CC.CC(C)C(C(=O)N1CCCC1C)c1ccno1.Cc1ncsc1-c1ccc(C(C)NC=O)cc1.

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

The InChIKey is WXTDWTZYQAXXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.C13H14N2OS.2C2H6/c1-9(2)12(11-6-7-14-17-11)13(16)15-8-4-5-10(15)3;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;2*1-2/h6-7,9-10,12H,4-5,8H2,1-3H3;3-9H,1-2H3,(H,14,16);2*1-2H3.

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

ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)-2-(1,2-oxazol-5-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide has a molecular weight of 542.79 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)-2-(1,2-oxazol-5-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is sourced from PubChem (CID 155584746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).