2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate

C26H34N4O7S2 — CID 123772016

About 2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate

2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate (PubChem CID 123772016) has the molecular formula C26H34N4O7S2 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: 2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate
• PubChem CID: 123772016
• Molecular Formula: C26H34N4O7S2
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.19
• IUPAC Name: 2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate
• SMILES: CC(C)CN(CCCNC(=O)OC1C2CC3C(O2)OC32COC12)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
• InChI: InChI=1S/C26H34N4O7S2/c1-14(2)12-30(39(32,33)16-6-7-18-20(10-16)38-24(29-18)28-15-4-5-15)9-3-8-27-25(31)36-21-19-11-17-23(35-19)37-26(17)13-34-22(21)26/h6-7,10,14-15,17,19,21-23H,3-5,8-9,11-13H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: XQLYGQSQVSYFIP-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 128.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate?

The IUPAC name of 2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate (CID 123772016) is 2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate.

What is the SMILES notation for 2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate?

The canonical SMILES for 2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate is CC(C)CN(CCCNC(=O)OC1C2CC3C(O2)OC32COC12)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.

What is the InChIKey of 2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate?

The InChIKey is XQLYGQSQVSYFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O7S2/c1-14(2)12-30(39(32,33)16-6-7-18-20(10-16)38-24(29-18)28-15-4-5-15)9-3-8-27-25(31)36-21-19-11-17-23(35-19)37-26(17)13-34-22(21)26/h6-7,10,14-15,17,19,21-23H,3-5,8-9,11-13H2,1-2H3,(H,27,31)(H,28,29).

What are the key properties of 2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate?

2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate has a molecular weight of 578.71 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,11-trioxatetracyclo[6.2.1.03,6.03,10]undecan-7-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]propyl]carbamate is sourced from PubChem (CID 123772016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).