tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate

C32H40N4O5S — CID 156777390

About tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate

tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate (PubChem CID 156777390) has the molecular formula C32H40N4O5S and a molecular weight of 592.76 g/mol. Its IUPAC name is tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate
• PubChem CID: 156777390
• Molecular Formula: C32H40N4O5S
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.27
• IUPAC Name: tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate
• SMILES: COc1cc2sc(CNC(=O)C3(C(=O)OC(C)(C)C)Cc4ccccc4C3)nc2cc1C(=O)N1CCC(N(C)C)CC1
• InChI: InChI=1S/C32H40N4O5S/c1-31(2,3)41-30(39)32(17-20-9-7-8-10-21(20)18-32)29(38)33-19-27-34-24-15-23(25(40-6)16-26(24)42-27)28(37)36-13-11-22(12-14-36)35(4)5/h7-10,15-16,22H,11-14,17-19H2,1-6H3,(H,33,38)
• InChIKey: DHGTYEACXGFNEB-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate?

The IUPAC name of tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate (CID 156777390) is tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate.

What is the SMILES notation for tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate?

The canonical SMILES for tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate is COc1cc2sc(CNC(=O)C3(C(=O)OC(C)(C)C)Cc4ccccc4C3)nc2cc1C(=O)N1CCC(N(C)C)CC1.

What is the InChIKey of tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate?

The InChIKey is DHGTYEACXGFNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5S/c1-31(2,3)41-30(39)32(17-20-9-7-8-10-21(20)18-32)29(38)33-19-27-34-24-15-23(25(40-6)16-26(24)42-27)28(37)36-13-11-22(12-14-36)35(4)5/h7-10,15-16,22H,11-14,17-19H2,1-6H3,(H,33,38).

What are the key properties of tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate?

tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate has a molecular weight of 592.76 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 156777390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).