(Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine

C23H26FN7O6S — CID 46847399

IUPAC(Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine
SMILESC/C(=N/Oc1ncnc(N2CCC(c3nc(C(C)C)no3)CC2)c1[N+](=O)[O-])c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C23H26FN7O6S/c1-13(2)20-27-22(36-29-20)15-7-9-30(10-8-15)21-19(31(32)33)23(26-12-25-21)37-28-14(3)17-6-5-16(11-18(17)24)38(4,34)35/h5-6,11-13,15H,7-10H2,1-4H3/b28-14-
InChIKeyMOOTZFZVEZQYHG-MUXKCCDJSA-N
MW547.57 g/mol
LogP3.62
Rot. Bonds8

About (Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine

(Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine (PubChem CID 46847399) has the molecular formula C23H26FN7O6S and a molecular weight of 547.57 g/mol. Its IUPAC name is (Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine.

Molecular Properties

Compound Name(Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine
PubChem CID46847399
Molecular FormulaC23H26FN7O6S
Molecular Weight547.57 g/mol
Exact Mass547.16
IUPAC Name(Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine
SMILESC/C(=N/Oc1ncnc(N2CCC(c3nc(C(C)C)no3)CC2)c1[N+](=O)[O-])c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C23H26FN7O6S/c1-13(2)20-27-22(36-29-20)15-7-9-30(10-8-15)21-19(31(32)33)23(26-12-25-21)37-28-14(3)17-6-5-16(11-18(17)24)38(4,34)35/h5-6,11-13,15H,7-10H2,1-4H3/b28-14-
InChIKeyMOOTZFZVEZQYHG-MUXKCCDJSA-N
XLogP3.62
TPSA166.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine?
The IUPAC name of (Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine (CID 46847399) is (Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine.
What is the SMILES notation for (Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine?
The canonical SMILES for (Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine is C/C(=N/Oc1ncnc(N2CCC(c3nc(C(C)C)no3)CC2)c1[N+](=O)[O-])c1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of (Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine?
The InChIKey is MOOTZFZVEZQYHG-MUXKCCDJSA-N. The full InChI is InChI=1S/C23H26FN7O6S/c1-13(2)20-27-22(36-29-20)15-7-9-30(10-8-15)21-19(31(32)33)23(26-12-25-21)37-28-14(3)17-6-5-16(11-18(17)24)38(4,34)35/h5-6,11-13,15H,7-10H2,1-4H3/b28-14-.
What are the key properties of (Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine?
(Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine has a molecular weight of 547.57 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-fluoro-4-methylsulfonylphenyl)-N-[5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]oxyethanimine is sourced from PubChem (CID 46847399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).