3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione

C22H21FN6O5S — CID 130278254

IUPAC3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione
SMILESCc1nsc(Oc2ccc(Nc3nc(=O)n(C[C@H](O)CO)c(=O)n3Cc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H21FN6O5S/c1-13-24-21(35-27-13)34-18-8-6-16(7-9-18)25-19-26-20(32)29(11-17(31)12-30)22(33)28(19)10-14-2-4-15(23)5-3-14/h2-9,17,30-31H,10-12H2,1H3,(H,25,26,32)/t17-/m0/s1
InChIKeyCXEMXDSLLWAXPD-KRWDZBQOSA-N
MW500.51 g/mol
LogP1.64
Rot. Bonds9

About 3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione

3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione (PubChem CID 130278254) has the molecular formula C22H21FN6O5S and a molecular weight of 500.51 g/mol. Its IUPAC name is 3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione
PubChem CID130278254
Molecular FormulaC22H21FN6O5S
Molecular Weight500.51 g/mol
Exact Mass500.13
IUPAC Name3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione
SMILESCc1nsc(Oc2ccc(Nc3nc(=O)n(C[C@H](O)CO)c(=O)n3Cc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H21FN6O5S/c1-13-24-21(35-27-13)34-18-8-6-16(7-9-18)25-19-26-20(32)29(11-17(31)12-30)22(33)28(19)10-14-2-4-15(23)5-3-14/h2-9,17,30-31H,10-12H2,1H3,(H,25,26,32)/t17-/m0/s1
InChIKeyCXEMXDSLLWAXPD-KRWDZBQOSA-N
XLogP1.64
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione (CID 130278254) is 3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione is Cc1nsc(Oc2ccc(Nc3nc(=O)n(C[C@H](O)CO)c(=O)n3Cc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione?
The InChIKey is CXEMXDSLLWAXPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21FN6O5S/c1-13-24-21(35-27-13)34-18-8-6-16(7-9-18)25-19-26-20(32)29(11-17(31)12-30)22(33)28(19)10-14-2-4-15(23)5-3-14/h2-9,17,30-31H,10-12H2,1H3,(H,25,26,32)/t17-/m0/s1.
What are the key properties of 3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione?
3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 500.51 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2,3-dihydroxypropyl]-1-[(4-fluorophenyl)methyl]-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 130278254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).