[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C34H37N5O2S — CID 42780365

About [2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 42780365) has the molecular formula C34H37N5O2S and a molecular weight of 579.77 g/mol. Its IUPAC name is [2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 42780365
• Molecular Formula: C34H37N5O2S
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.27
• IUPAC Name: [2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(N2CCN(C(=O)c3csc(CN(CCc4c[nH]c5ccccc45)Cc4ccc(C)cc4)n3)CC2)cc1
• InChI: InChI=1S/C34H37N5O2S/c1-25-7-9-26(10-8-25)22-37(16-15-27-21-35-31-6-4-3-5-30(27)31)23-33-36-32(24-42-33)34(40)39-19-17-38(18-20-39)28-11-13-29(41-2)14-12-28/h3-14,21,24,35H,15-20,22-23H2,1-2H3
• InChIKey: XLXWGDAMFDZCQB-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 64.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 42780365) is [2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3csc(CN(CCc4c[nH]c5ccccc45)Cc4ccc(C)cc4)n3)CC2)cc1.

What is the InChIKey of [2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?

The InChIKey is XLXWGDAMFDZCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O2S/c1-25-7-9-26(10-8-25)22-37(16-15-27-21-35-31-6-4-3-5-30(27)31)23-33-36-32(24-42-33)34(40)39-19-17-38(18-20-39)28-11-13-29(41-2)14-12-28/h3-14,21,24,35H,15-20,22-23H2,1-2H3.

What are the key properties of [2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?

[2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 579.77 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42780365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).