1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

C20H26FN5O4S — CID 69328073

IUPAC1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(F)cc(O[C@H]3CCCN(S(=O)(=O)N(C)C)C3)c2)cn1
InChIInChI=1S/C20H26FN5O4S/c1-14-6-7-16(12-22-14)23-20(27)24-17-9-15(21)10-19(11-17)30-18-5-4-8-26(13-18)31(28,29)25(2)3/h6-7,9-12,18H,4-5,8,13H2,1-3H3,(H2,23,24,27)/t18-/m0/s1
InChIKeyZPJUSOPIZSYJSK-SFHVURJKSA-N
MW451.52 g/mol
LogP2.82
Rot. Bonds6

About 1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 69328073) has the molecular formula C20H26FN5O4S and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID69328073
Molecular FormulaC20H26FN5O4S
Molecular Weight451.52 g/mol
Exact Mass451.17
IUPAC Name1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(F)cc(O[C@H]3CCCN(S(=O)(=O)N(C)C)C3)c2)cn1
InChIInChI=1S/C20H26FN5O4S/c1-14-6-7-16(12-22-14)23-20(27)24-17-9-15(21)10-19(11-17)30-18-5-4-8-26(13-18)31(28,29)25(2)3/h6-7,9-12,18H,4-5,8,13H2,1-3H3,(H2,23,24,27)/t18-/m0/s1
InChIKeyZPJUSOPIZSYJSK-SFHVURJKSA-N
XLogP2.82
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1-ethylsulfonylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66895195
1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 10000211
1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66894133
1-[3-fluoro-5-(1-methylsulfonylpiperidin-3-yl)oxyphenyl]-3-[6-(methoxymethyl)-3-pyridinyl]urea
CID 68984572
1-[[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]methyl]-3-(6-methyl-3-pyridinyl)urea
CID 68764112
methyl (3R)-3-[3-fluoro-5-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenoxy]piperidine-1-carboxylate
CID 24859079
1-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-3-(6-methyl-3-pyridinyl)urea
CID 68769136
1-[3-[1-acetyl-5-(methoxymethyl)pyrrolidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68982755
1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 56838627
(3R)-3-(3-amino-5-fluorophenoxy)-N,N-dimethylpyrrolidine-1-sulfonamide
CID 58598223
tert-butyl (3R)-3-(3-amino-5-fluorophenoxy)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]pyrrolidine-1-carboxylate;5-isocyanato-2-methylpyridine;methane;oxolane
CID 158358481
1-[3-fluoro-5-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11660722

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (CID 69328073) is 1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)Nc2cc(F)cc(O[C@H]3CCCN(S(=O)(=O)N(C)C)C3)c2)cn1.
What is the InChIKey of 1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is ZPJUSOPIZSYJSK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26FN5O4S/c1-14-6-7-16(12-22-14)23-20(27)24-17-9-15(21)10-19(11-17)30-18-5-4-8-26(13-18)31(28,29)25(2)3/h6-7,9-12,18H,4-5,8,13H2,1-3H3,(H2,23,24,27)/t18-/m0/s1.
What are the key properties of 1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 451.52 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-1-(dimethylsulfamoyl)piperidin-3-yl]oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 69328073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).