N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide

C22H27FN6O3S — CID 87651816

IUPACN-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(Oc2ccnc(NC(=O)N(C)C3CCN(C)CC3)c2)c(F)c1
InChIInChI=1S/C22H27FN6O3S/c1-14(30)25-21(33)26-15-4-5-19(18(23)12-15)32-17-6-9-24-20(13-17)27-22(31)29(3)16-7-10-28(2)11-8-16/h4-6,9,12-13,16H,7-8,10-11H2,1-3H3,(H,24,27,31)(H2,25,26,30,33)
InChIKeyNVKMCJOZYRESBJ-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.40
Rot. Bonds5

About N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide

N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide (PubChem CID 87651816) has the molecular formula C22H27FN6O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide
PubChem CID87651816
Molecular FormulaC22H27FN6O3S
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC NameN-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(Oc2ccnc(NC(=O)N(C)C3CCN(C)CC3)c2)c(F)c1
InChIInChI=1S/C22H27FN6O3S/c1-14(30)25-21(33)26-15-4-5-19(18(23)12-15)32-17-6-9-24-20(13-17)27-22(31)29(3)16-7-10-28(2)11-8-16/h4-6,9,12-13,16H,7-8,10-11H2,1-3H3,(H,24,27,31)(H2,25,26,30,33)
InChIKeyNVKMCJOZYRESBJ-UHFFFAOYSA-N
XLogP3.40
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide
CID 59011650
bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[[3-fluoro-4-[[2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide
CID 87652161
1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
CID 23153320
N-[[4-[[2-[[3-(diethylamino)propyl-methylcarbamoyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]acetamide
CID 23154356
N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233810
3-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-1,1-dimethylurea
CID 23153283
N-[4-[2-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233803
N-[3-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]acetamide
CID 108884073
N-cycloheptyl-N'-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]propanediamide
CID 23153391
1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
CID 68687531
1-(cyclopropylmethyl)-N-[4-[[2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 155177374
N-[4-[2-fluoro-4-[4-[4-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 123174227

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide?
The IUPAC name of N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide (CID 87651816) is N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide?
The canonical SMILES for N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccc(Oc2ccnc(NC(=O)N(C)C3CCN(C)CC3)c2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide?
The InChIKey is NVKMCJOZYRESBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3S/c1-14(30)25-21(33)26-15-4-5-19(18(23)12-15)32-17-6-9-24-20(13-17)27-22(31)29(3)16-7-10-28(2)11-8-16/h4-6,9,12-13,16H,7-8,10-11H2,1-3H3,(H,24,27,31)(H2,25,26,30,33).
What are the key properties of N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide?
N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide has a molecular weight of 474.56 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 87651816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).