[5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate

C24H32N4O7S2 — CID 89400745

IUPAC[5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate
SMILESCC(C)(C)c1cc(NC(=O)Cc2ccc(-c3ccc([NH2+]CCS(C)(=O)=O)nc3)cc2)no1.CS(=O)(=O)[O-]
InChIInChI=1S/C23H28N4O4S.CH4O3S/c1-23(2,3)19-14-21(27-31-19)26-22(28)13-16-5-7-17(8-6-16)18-9-10-20(25-15-18)24-11-12-32(4,29)30;1-5(2,3)4/h5-10,14-15H,11-13H2,1-4H3,(H,24,25)(H,26,27,28);1H3,(H,2,3,4)
InChIKeyQKKZSARUMOXBCH-UHFFFAOYSA-N
MW552.68 g/mol
LogP1.62
Rot. Bonds8

About [5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate

[5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate (PubChem CID 89400745) has the molecular formula C24H32N4O7S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is [5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate.

Molecular Properties

Compound Name[5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate
PubChem CID89400745
Molecular FormulaC24H32N4O7S2
Molecular Weight552.68 g/mol
Exact Mass552.17
IUPAC Name[5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate
SMILESCC(C)(C)c1cc(NC(=O)Cc2ccc(-c3ccc([NH2+]CCS(C)(=O)=O)nc3)cc2)no1.CS(=O)(=O)[O-]
InChIInChI=1S/C23H28N4O4S.CH4O3S/c1-23(2,3)19-14-21(27-31-19)26-22(28)13-16-5-7-17(8-6-16)18-9-10-20(25-15-18)24-11-12-32(4,29)30;1-5(2,3)4/h5-10,14-15H,11-13H2,1-4H3,(H,24,25)(H,26,27,28);1H3,(H,2,3,4)
InChIKeyQKKZSARUMOXBCH-UHFFFAOYSA-N
XLogP1.62
TPSA175.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate?
The IUPAC name of [5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate (CID 89400745) is [5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate.
What is the SMILES notation for [5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate?
The canonical SMILES for [5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate is CC(C)(C)c1cc(NC(=O)Cc2ccc(-c3ccc([NH2+]CCS(C)(=O)=O)nc3)cc2)no1.CS(=O)(=O)[O-].
What is the InChIKey of [5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate?
The InChIKey is QKKZSARUMOXBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S.CH4O3S/c1-23(2,3)19-14-21(27-31-19)26-22(28)13-16-5-7-17(8-6-16)18-9-10-20(25-15-18)24-11-12-32(4,29)30;1-5(2,3)4/h5-10,14-15H,11-13H2,1-4H3,(H,24,25)(H,26,27,28);1H3,(H,2,3,4).
What are the key properties of [5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate?
[5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate has a molecular weight of 552.68 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]-(2-methylsulfonylethyl)azanium;methanesulfonate is sourced from PubChem (CID 89400745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).