1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide

C31H48N4O3S — CID 178102299

About 1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide

1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide (PubChem CID 178102299) has the molecular formula C31H48N4O3S and a molecular weight of 556.82 g/mol. Its IUPAC name is 1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide.

Molecular Properties

• Compound Name: 1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide
• PubChem CID: 178102299
• Molecular Formula: C31H48N4O3S
• Molecular Weight: 556.82 g/mol
• Exact Mass: 556.34
• IUPAC Name: 1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide
• SMILES: CC1CCCN1C.Cc1cc(C(C=O)C(C)C)on1.Cc1ncsc1C1C=CC(C(CC(C)C)NC=O)=CC1
• InChI: InChI=1S/C16H22N2OS.C9H13NO2.C6H13N/c1-11(2)8-15(17-9-19)13-4-6-14(7-5-13)16-12(3)18-10-20-16;1-6(2)8(5-11)9-4-7(3)10-12-9;1-6-4-3-5-7(6)2/h4-6,9-11,14-15H,7-8H2,1-3H3,(H,17,19);4-6,8H,1-3H3;6H,3-5H2,1-2H3
• InChIKey: XAQQTEQRGBRSRR-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.82
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
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 1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide?

The IUPAC name of 1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide (CID 178102299) is 1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide.

What is the SMILES notation for 1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide?

The canonical SMILES for 1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide is CC1CCCN1C.Cc1cc(C(C=O)C(C)C)on1.Cc1ncsc1C1C=CC(C(CC(C)C)NC=O)=CC1.

What is the InChIKey of 1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide?

The InChIKey is XAQQTEQRGBRSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS.C9H13NO2.C6H13N/c1-11(2)8-15(17-9-19)13-4-6-14(7-5-13)16-12(3)18-10-20-16;1-6(2)8(5-11)9-4-7(3)10-12-9;1-6-4-3-5-7(6)2/h4-6,9-11,14-15H,7-8H2,1-3H3,(H,17,19);4-6,8H,1-3H3;6H,3-5H2,1-2H3.

What are the key properties of 1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide?

1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide has a molecular weight of 556.82 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethylpyrrolidine;3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanal;N-[3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)cyclohexa-1,5-dien-1-yl]butyl]formamide is sourced from PubChem (CID 178102299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).