methanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide

C25H26N4O5S — CID 127027920

IUPACmethanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide
SMILESCC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1cnc(-c2ccccc2)o1.CS(=O)(=O)O
InChIInChI=1S/C24H22N4O2.CH4O3S/c1-16(2)29-21-14-18(28-23(25)20-10-6-7-13-26-20)11-12-19(21)22-15-27-24(30-22)17-8-4-3-5-9-17;1-5(2,3)4/h3-16H,1-2H3,(H2,25,28);1H3,(H,2,3,4)
InChIKeyXUDICLRZJMGKHH-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.73
Rot. Bonds6

About methanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide

methanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide (PubChem CID 127027920) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is methanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Namemethanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide
PubChem CID127027920
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Namemethanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide
SMILESCC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1cnc(-c2ccccc2)o1.CS(=O)(=O)O
InChIInChI=1S/C24H22N4O2.CH4O3S/c1-16(2)29-21-14-18(28-23(25)20-10-6-7-13-26-20)11-12-19(21)22-15-27-24(30-22)17-8-4-3-5-9-17;1-5(2,3)4/h3-16H,1-2H3,(H2,25,28);1H3,(H,2,3,4)
InChIKeyXUDICLRZJMGKHH-UHFFFAOYSA-N
XLogP4.73
TPSA140.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide?
The IUPAC name of methanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide (CID 127027920) is methanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide.
What is the SMILES notation for methanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide?
The canonical SMILES for methanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide is CC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1cnc(-c2ccccc2)o1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide?
The InChIKey is XUDICLRZJMGKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2.CH4O3S/c1-16(2)29-21-14-18(28-23(25)20-10-6-7-13-26-20)11-12-19(21)22-15-27-24(30-22)17-8-4-3-5-9-17;1-5(2,3)4/h3-16H,1-2H3,(H2,25,28);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide?
methanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide has a molecular weight of 494.57 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;N'-[4-(2-phenyl-1,3-oxazol-5-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide is sourced from PubChem (CID 127027920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).