tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

C30H39N4O3S+ — CID 135338717

About tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 135338717) has the molecular formula C30H39N4O3S+ and a molecular weight of 535.73 g/mol. Its IUPAC name is tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
• PubChem CID: 135338717
• Molecular Formula: C30H39N4O3S+
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.27
• IUPAC Name: tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
• SMILES: CN(C(=O)C1(CC(=O)OC(C)(C)C)Cc2ccccc2C1)c1nc2ccc(N3CC[N+](C)(C)CC3)cc2s1
• InChI: InChI=1S/C30H39N4O3S/c1-29(2,3)37-26(35)20-30(18-21-9-7-8-10-22(21)19-30)27(36)32(4)28-31-24-12-11-23(17-25(24)38-28)33-13-15-34(5,6)16-14-33/h7-12,17H,13-16,18-20H2,1-6H3/q+1
• InChIKey: ASDKEQSYKRGDOG-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (CID 135338717) is tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is CN(C(=O)C1(CC(=O)OC(C)(C)C)Cc2ccccc2C1)c1nc2ccc(N3CC[N+](C)(C)CC3)cc2s1.

What is the InChIKey of tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

The InChIKey is ASDKEQSYKRGDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N4O3S/c1-29(2,3)37-26(35)20-30(18-21-9-7-8-10-22(21)19-30)27(36)32(4)28-31-24-12-11-23(17-25(24)38-28)33-13-15-34(5,6)16-14-33/h7-12,17H,13-16,18-20H2,1-6H3/q+1.

What are the key properties of tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?

tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 535.73 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 135338717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).