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

C22H21FN6O4S — CID 118945655

IUPAC1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione
SMILESCc1nsc(Oc2ccc(Nc3nc(=O)n(CCCO)c(=O)n3Cc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H21FN6O4S/c1-14-24-21(34-27-14)33-18-9-7-17(8-10-18)25-19-26-20(31)28(11-2-12-30)22(32)29(19)13-15-3-5-16(23)6-4-15/h3-10,30H,2,11-13H2,1H3,(H,25,26,31)
InChIKeyNSNYPJGODLOVIM-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.67
Rot. Bonds9

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

1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione (PubChem CID 118945655) has the molecular formula C22H21FN6O4S and a molecular weight of 484.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione
PubChem CID118945655
Molecular FormulaC22H21FN6O4S
Molecular Weight484.51 g/mol
Exact Mass484.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione
SMILESCc1nsc(Oc2ccc(Nc3nc(=O)n(CCCO)c(=O)n3Cc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H21FN6O4S/c1-14-24-21(34-27-14)33-18-9-7-17(8-10-18)25-19-26-20(31)28(11-2-12-30)22(32)29(19)13-15-3-5-16(23)6-4-15/h3-10,30H,2,11-13H2,1H3,(H,25,26,31)
InChIKeyNSNYPJGODLOVIM-UHFFFAOYSA-N
XLogP2.67
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione (CID 118945655) is 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-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 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-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(CCCO)c(=O)n3Cc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione?
The InChIKey is NSNYPJGODLOVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O4S/c1-14-24-21(34-27-14)33-18-9-7-17(8-10-18)25-19-26-20(31)28(11-2-12-30)22(32)29(19)13-15-3-5-16(23)6-4-15/h3-10,30H,2,11-13H2,1H3,(H,25,26,31).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione?
1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione has a molecular weight of 484.51 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-6-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]anilino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 118945655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).