[4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate

C28H37N6O7S+ — CID 87279249

About [4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate

[4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate (PubChem CID 87279249) has the molecular formula C28H37N6O7S+ and a molecular weight of 601.71 g/mol. Its IUPAC name is [4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate.

Molecular Properties

• Compound Name: [4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate
• PubChem CID: 87279249
• Molecular Formula: C28H37N6O7S+
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.24
• IUPAC Name: [4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate
• SMILES: CC[N+]1(OS(C)(=O)=O)CCC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)cc3)nc2)CC1
• InChI: InChI=1S/C28H36N6O7S/c1-6-34(41-42(5,37)38)15-13-21(14-16-34)39-22-11-12-23(29-18-22)26(35)30-19-7-9-20(10-8-19)31-27(36)32-25-17-24(33-40-25)28(2,3)4/h7-12,17-18,21H,6,13-16H2,1-5H3,(H2-,29,30,31,32,33,35,36)/p+1
• InChIKey: VRMWVWJOQPFAHL-UHFFFAOYSA-O
• XLogP: 4.53
• TPSA: 161.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate?

The IUPAC name of [4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate (CID 87279249) is [4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate.

What is the SMILES notation for [4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate?

The canonical SMILES for [4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate is CC[N+]1(OS(C)(=O)=O)CCC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)cc3)nc2)CC1.

What is the InChIKey of [4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate?

The InChIKey is VRMWVWJOQPFAHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H36N6O7S/c1-6-34(41-42(5,37)38)15-13-21(14-16-34)39-22-11-12-23(29-18-22)26(35)30-19-7-9-20(10-8-19)31-27(36)32-25-17-24(33-40-25)28(2,3)4/h7-12,17-18,21H,6,13-16H2,1-5H3,(H2-,29,30,31,32,33,35,36)/p+1.

What are the key properties of [4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate?

[4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate has a molecular weight of 601.71 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-[[4-[(3-tert-butyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]carbamoyl]-3-pyridinyl]oxy]-1-ethylpiperidin-1-ium-1-yl] methanesulfonate is sourced from PubChem (CID 87279249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).