4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline

C29H32N8OS — CID 3201775

About 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline

4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline (PubChem CID 3201775) has the molecular formula C29H32N8OS and a molecular weight of 540.70 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline
• PubChem CID: 3201775
• Molecular Formula: C29H32N8OS
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.24
• IUPAC Name: 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline
• SMILES: COc1ccc(Cn2nnnc2C(c2ccc(N(C)C)cc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
• InChI: InChI=1S/C29H32N8OS/c1-34(2)23-12-10-22(11-13-23)27(28-31-32-33-37(28)20-21-8-14-24(38-3)15-9-21)35-16-18-36(19-17-35)29-30-25-6-4-5-7-26(25)39-29/h4-15,27H,16-20H2,1-3H3
• InChIKey: MPPZBLNQBCDJNB-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 75.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline?

The IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline (CID 3201775) is 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline is COc1ccc(Cn2nnnc2C(c2ccc(N(C)C)cc2)N2CCN(c3nc4ccccc4s3)CC2)cc1.

What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline?

The InChIKey is MPPZBLNQBCDJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8OS/c1-34(2)23-12-10-22(11-13-23)27(28-31-32-33-37(28)20-21-8-14-24(38-3)15-9-21)35-16-18-36(19-17-35)29-30-25-6-4-5-7-26(25)39-29/h4-15,27H,16-20H2,1-3H3.

What are the key properties of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline?

4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline has a molecular weight of 540.70 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 3201775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).