1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid

C29H40N5O7S+ — CID 159298033

About 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid (PubChem CID 159298033) has the molecular formula C29H40N5O7S+ and a molecular weight of 602.73 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid
• PubChem CID: 159298033
• Molecular Formula: C29H40N5O7S+
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.26
• IUPAC Name: 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid
• SMILES: CC[NH+]1CCC(Oc2ccc(C(=O)Cc3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)cc3)nc2)CC1.CS(=O)(=O)O
• InChI: InChI=1S/C28H35N5O4.CH4O3S/c1-5-33-14-12-21(13-15-33)36-22-10-11-23(29-18-22)24(34)16-19-6-8-20(9-7-19)30-27(35)31-26-17-25(32-37-26)28(2,3)4;1-5(2,3)4/h6-11,17-18,21H,5,12-16H2,1-4H3,(H2,30,31,35);1H3,(H,2,3,4)/p+1
• InChIKey: OQXUNLAKQGPFCH-UHFFFAOYSA-O
• XLogP: 3.39
• TPSA: 165.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid?

The IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid (CID 159298033) is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid.

What is the SMILES notation for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid?

The canonical SMILES for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid is CC[NH+]1CCC(Oc2ccc(C(=O)Cc3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)cc3)nc2)CC1.CS(=O)(=O)O.

What is the InChIKey of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid?

The InChIKey is OQXUNLAKQGPFCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H35N5O4.CH4O3S/c1-5-33-14-12-21(13-15-33)36-22-10-11-23(29-18-22)24(34)16-19-6-8-20(9-7-19)30-27(35)31-26-17-25(32-37-26)28(2,3)4;1-5(2,3)4/h6-11,17-18,21H,5,12-16H2,1-4H3,(H2,30,31,35);1H3,(H,2,3,4)/p+1.

What are the key properties of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid?

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid has a molecular weight of 602.73 g/mol, XLogP of 3.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[4-[2-[5-(1-ethylpiperidin-1-ium-4-yl)oxy-2-pyridinyl]-2-oxoethyl]phenyl]urea;methanesulfonic acid is sourced from PubChem (CID 159298033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).