[[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid

C25H29FN4O6S — CID 173201833

IUPAC[[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid
SMILESCCOC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(NC(=NCS(=O)(=O)O)N2CCOCC2)on1
InChIInChI=1S/C25H29FN4O6S/c1-3-35-25(2,19-9-10-20(21(26)15-19)18-7-5-4-6-8-18)22-16-23(36-29-22)28-24(27-17-37(31,32)33)30-11-13-34-14-12-30/h4-10,15-16H,3,11-14,17H2,1-2H3,(H,27,28)(H,31,32,33)
InChIKeyKIYYHBDEJIFKGH-UHFFFAOYSA-N
MW532.59 g/mol
LogP3.73
Rot. Bonds8

About [[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid

[[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid (PubChem CID 173201833) has the molecular formula C25H29FN4O6S and a molecular weight of 532.59 g/mol. Its IUPAC name is [[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid
PubChem CID173201833
Molecular FormulaC25H29FN4O6S
Molecular Weight532.59 g/mol
Exact Mass532.18
IUPAC Name[[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid
SMILESCCOC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(NC(=NCS(=O)(=O)O)N2CCOCC2)on1
InChIInChI=1S/C25H29FN4O6S/c1-3-35-25(2,19-9-10-20(21(26)15-19)18-7-5-4-6-8-18)22-16-23(36-29-22)28-24(27-17-37(31,32)33)30-11-13-34-14-12-30/h4-10,15-16H,3,11-14,17H2,1-2H3,(H,27,28)(H,31,32,33)
InChIKeyKIYYHBDEJIFKGH-UHFFFAOYSA-N
XLogP3.73
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[[N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-C-morpholin-4-ylcarbonimidoyl]amino] methanesulfonate
CID 173201873
N'-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;methanesulfonic acid
CID 86755585
N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
CID 54542034
N'-[5-[2-(3-fluoro-4-phenylphenyl)propyl]-1,2-oxazol-3-yl]morpholine-4-carboximidamide
CID 70083311
2-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]-1-(2-hydroxyethyl)-4H-imidazol-5-one
CID 70082028
1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)guanidine
CID 18693469
N-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-N'-[[(N'-methylcarbamimidoyl)amino]methyl]methanimidamide
CID 173201891
1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-(2-oxopropyl)guanidine
CID 18693911
1-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 118279948
N'-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]morpholine-4-carboximidamide
CID 54302665
ethyl 2-(3-fluoro-4-phenylphenyl)-2-hydroxypropanoate
CID 13423264
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-phenylbenzenesulfonamide
CID 86864071

Frequently Asked Questions

What is the IUPAC name of [[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid?
The IUPAC name of [[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid (CID 173201833) is [[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid.
What is the SMILES notation for [[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid?
The canonical SMILES for [[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid is CCOC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(NC(=NCS(=O)(=O)O)N2CCOCC2)on1.
What is the InChIKey of [[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid?
The InChIKey is KIYYHBDEJIFKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O6S/c1-3-35-25(2,19-9-10-20(21(26)15-19)18-7-5-4-6-8-18)22-16-23(36-29-22)28-24(27-17-37(31,32)33)30-11-13-34-14-12-30/h4-10,15-16H,3,11-14,17H2,1-2H3,(H,27,28)(H,31,32,33).
What are the key properties of [[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid?
[[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid has a molecular weight of 532.59 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[[[3-[1-ethoxy-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]-morpholin-4-ylmethylidene]amino]methanesulfonic acid is sourced from PubChem (CID 173201833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).