3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal

C31H39N7O2S — CID 144617541

About 3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal

3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal (PubChem CID 144617541) has the molecular formula C31H39N7O2S and a molecular weight of 573.77 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal
• PubChem CID: 144617541
• Molecular Formula: C31H39N7O2S
• Molecular Weight: 573.77 g/mol
• Exact Mass: 573.29
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal
• SMILES: CN.CNC(=O)CCc1nc2ccccc2s1.O=CCCCCCCc1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
• InChI: InChI=1S/C19H22N4O.C11H12N2OS.CH5N/c24-14-5-3-1-2-4-7-19-20-15-18(22-19)16-8-10-17(11-9-16)23-13-6-12-21-23;1-12-10(14)6-7-11-13-8-4-2-3-5-9(8)15-11;1-2/h6,8-15H,1-5,7H2,(H,20,22);2-5H,6-7H2,1H3,(H,12,14);2H2,1H3
• InChIKey: WUJISVPUTCAAEG-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.77
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal (CID 144617541) is 3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal is CN.CNC(=O)CCc1nc2ccccc2s1.O=CCCCCCCc1ncc(-c2ccc(-n3cccn3)cc2)[nH]1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal?

The InChIKey is WUJISVPUTCAAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.C11H12N2OS.CH5N/c24-14-5-3-1-2-4-7-19-20-15-18(22-19)16-8-10-17(11-9-16)23-13-6-12-21-23;1-12-10(14)6-7-11-13-8-4-2-3-5-9(8)15-11;1-2/h6,8-15H,1-5,7H2,(H,20,22);2-5H,6-7H2,1H3,(H,12,14);2H2,1H3.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal?

3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal has a molecular weight of 573.77 g/mol, XLogP of 5.50, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-N-methylpropanamide;methanamine;7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanal is sourced from PubChem (CID 144617541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).