2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

C28H27N5O2S — CID 22634228

About 2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634228) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
• PubChem CID: 22634228
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: 2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
• SMILES: Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)Nc4ccc5[nH]c(C)c(C)c5c4)sc3c2)c(C)c1
• InChI: InChI=1S/C28H27N5O2S/c1-14-10-15(2)25(16(3)11-14)32-26(34)19-6-8-23-24(12-19)36-28(31-23)33-27(35)30-20-7-9-22-21(13-20)17(4)18(5)29-22/h6-13,29H,1-5H3,(H,32,34)(H2,30,31,33,35)
• InChIKey: BBOHPBUFDYWAFC-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 22634228) is 2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)Nc4ccc5[nH]c(C)c(C)c5c4)sc3c2)c(C)c1.

What is the InChIKey of 2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?

The InChIKey is BBOHPBUFDYWAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-14-10-15(2)25(16(3)11-14)32-26(34)19-6-8-23-24(12-19)36-28(31-23)33-27(35)30-20-7-9-22-21(13-20)17(4)18(5)29-22/h6-13,29H,1-5H3,(H,32,34)(H2,30,31,33,35).

What are the key properties of 2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?

2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 7.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).