[1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate

C28H34N3O4S+ — CID 87351205

About [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate

[1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (PubChem CID 87351205) has the molecular formula C28H34N3O4S+ and a molecular weight of 508.66 g/mol. Its IUPAC name is [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
• PubChem CID: 87351205
• Molecular Formula: C28H34N3O4S+
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.23
• IUPAC Name: [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
• SMILES: O=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3cccs3)CCCCCC1)C2)Nc1noc2ccccc12
• InChI: InChI=1S/C28H33N3O4S/c32-25(29-26-21-8-3-4-9-22(21)35-30-26)19-31-15-11-20(12-16-31)23(18-31)34-27(33)28(24-10-7-17-36-24)13-5-1-2-6-14-28/h3-4,7-10,17,20,23H,1-2,5-6,11-16,18-19H2/p+1
• InChIKey: WTICJOFLWLLTMR-UHFFFAOYSA-O
• XLogP: 5.27
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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 [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

The IUPAC name of [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (CID 87351205) is [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.

What is the SMILES notation for [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

The canonical SMILES for [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is O=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3cccs3)CCCCCC1)C2)Nc1noc2ccccc12.

What is the InChIKey of [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

The InChIKey is WTICJOFLWLLTMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H33N3O4S/c32-25(29-26-21-8-3-4-9-22(21)35-30-26)19-31-15-11-20(12-16-31)23(18-31)34-27(33)28(24-10-7-17-36-24)13-5-1-2-6-14-28/h3-4,7-10,17,20,23H,1-2,5-6,11-16,18-19H2/p+1.

What are the key properties of [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

[1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate has a molecular weight of 508.66 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(1,2-benzoxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 87351205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).