2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate

C27H36N4O7S2 — CID 123302783

About 2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate

2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate (PubChem CID 123302783) has the molecular formula C27H36N4O7S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is 2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: 2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate
• PubChem CID: 123302783
• Molecular Formula: C27H36N4O7S2
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.20
• IUPAC Name: 2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate
• SMILES: CC1(CN(CCCNC(=O)OC2C3COC4CC2OC4OC3)S(=O)(=O)c2ccc3nc(NC4CC4)sc3c2)CC1
• InChI: InChI=1S/C27H36N4O7S2/c1-27(7-8-27)15-31(40(33,34)18-5-6-19-22(11-18)39-25(30-19)29-17-3-4-17)10-2-9-28-26(32)38-23-16-13-35-21-12-20(23)37-24(21)36-14-16/h5-6,11,16-17,20-21,23-24H,2-4,7-10,12-15H2,1H3,(H,28,32)(H,29,30)
• InChIKey: GAKQEDGXJMAKOQ-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 128.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	3.31
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 2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate?

The IUPAC name of 2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate (CID 123302783) is 2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate.

What is the SMILES notation for 2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate?

The canonical SMILES for 2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate is CC1(CN(CCCNC(=O)OC2C3COC4CC2OC4OC3)S(=O)(=O)c2ccc3nc(NC4CC4)sc3c2)CC1.

What is the InChIKey of 2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate?

The InChIKey is GAKQEDGXJMAKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O7S2/c1-27(7-8-27)15-31(40(33,34)18-5-6-19-22(11-18)39-25(30-19)29-17-3-4-17)10-2-9-28-26(32)38-23-16-13-35-21-12-20(23)37-24(21)36-14-16/h5-6,11,16-17,20-21,23-24H,2-4,7-10,12-15H2,1H3,(H,28,32)(H,29,30).

What are the key properties of 2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate?

2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate has a molecular weight of 592.74 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,8-trioxatricyclo[4.4.1.03,9]undecan-11-yl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-[(1-methylcyclopropyl)methyl]amino]propyl]carbamate is sourced from PubChem (CID 123302783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).