2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C32H38FN9O5S — CID 118980160

IUPAC2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C2CCS(O)(O)N2)C[C@@H]1F
InChIInChI=1S/C32H38FN9O5S/c33-26-17-42(31(43)27-8-14-48(44,45)39-27)9-7-29(26)47-28-6-1-21(15-22(28)16-34)30-35-20-36-32(38-30)37-23-2-4-24(5-3-23)40-10-12-41(13-11-40)25-18-46-19-25/h1-6,15,20,25-27,29,39,44-45H,7-14,17-19H2,(H,35,36,37,38)/t26-,27?,29-/m0/s1
InChIKeyCXOIERHUHREOSH-QGWOSTIUSA-N
MW679.78 g/mol
LogP3.02
Rot. Bonds8

About 2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980160) has the molecular formula C32H38FN9O5S and a molecular weight of 679.78 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118980160
Molecular FormulaC32H38FN9O5S
Molecular Weight679.78 g/mol
Exact Mass679.27
IUPAC Name2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C2CCS(O)(O)N2)C[C@@H]1F
InChIInChI=1S/C32H38FN9O5S/c33-26-17-42(31(43)27-8-14-48(44,45)39-27)9-7-29(26)47-28-6-1-21(15-22(28)16-34)30-35-20-36-32(38-30)37-23-2-4-24(5-3-23)40-10-12-41(13-11-40)25-18-46-19-25/h1-6,15,20,25-27,29,39,44-45H,7-14,17-19H2,(H,35,36,37,38)/t26-,27?,29-/m0/s1
InChIKeyCXOIERHUHREOSH-QGWOSTIUSA-N
XLogP3.02
TPSA172.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile with MolForge

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Related Compounds

2-[(3S,4S)-3-fluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979093
2-[(3R,4S)-3-fluoro-1-(piperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 121249098
2-[(3R,4S)-3-fluoro-1-(2-oxopyrrolidine-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979941
2-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118978911
2-[(3S,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979100
2-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979314
2-[(3R,4S)-3-fluoro-1-[(3S)-5-oxooxolane-3-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 146934093
2-[1-(2,5-dimethyl-1H-imidazole-4-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 139353701
2-[3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 139353747
2-[(3R,4S)-3-fluoro-1-[(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 121249099
2-[(3R,4S)-3-fluoro-1-[(1S,3S)-3-fluoro-4-oxocyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 149226539
2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979889

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980160) is 2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C2CCS(O)(O)N2)C[C@@H]1F.
What is the InChIKey of 2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is CXOIERHUHREOSH-QGWOSTIUSA-N. The full InChI is InChI=1S/C32H38FN9O5S/c33-26-17-42(31(43)27-8-14-48(44,45)39-27)9-7-29(26)47-28-6-1-21(15-22(28)16-34)30-35-20-36-32(38-30)37-23-2-4-24(5-3-23)40-10-12-41(13-11-40)25-18-46-19-25/h1-6,15,20,25-27,29,39,44-45H,7-14,17-19H2,(H,35,36,37,38)/t26-,27?,29-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 679.78 g/mol, XLogP of 3.02, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(1,1-dihydroxy-1,2-thiazolidine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118980160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).