4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

C19H19FN6O3S — CID 167368832

IUPAC4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESCN1CC2CC1[C@H](F)[C@@H]2Oc1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1
InChIInChI=1S/C19H19FN6O3S/c1-25-7-10-5-12(25)14(20)15(10)29-19-24-23-17(30-19)11-4-3-9(6-13(11)27)16-21-8-26(2)18(28)22-16/h3-4,6,8,10,12,14-15,27H,5,7H2,1-2H3/t10?,12?,14-,15+/m0/s1
InChIKeyPWUPNESNPYHMSK-TVSZOZCSSA-N
MW430.47 g/mol
LogP1.49
Rot. Bonds4

About 4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one

4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (PubChem CID 167368832) has the molecular formula C19H19FN6O3S and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
PubChem CID167368832
Molecular FormulaC19H19FN6O3S
Molecular Weight430.47 g/mol
Exact Mass430.12
IUPAC Name4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
SMILESCN1CC2CC1[C@H](F)[C@@H]2Oc1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1
InChIInChI=1S/C19H19FN6O3S/c1-25-7-10-5-12(25)14(20)15(10)29-19-24-23-17(30-19)11-4-3-9(6-13(11)27)16-21-8-26(2)18(28)22-16/h3-4,6,8,10,12,14-15,27H,5,7H2,1-2H3/t10?,12?,14-,15+/m0/s1
InChIKeyPWUPNESNPYHMSK-TVSZOZCSSA-N
XLogP1.49
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The IUPAC name of 4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one (CID 167368832) is 4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The canonical SMILES for 4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is CN1CC2CC1[C@H](F)[C@@H]2Oc1nnc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)s1.
What is the InChIKey of 4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
The InChIKey is PWUPNESNPYHMSK-TVSZOZCSSA-N. The full InChI is InChI=1S/C19H19FN6O3S/c1-25-7-10-5-12(25)14(20)15(10)29-19-24-23-17(30-19)11-4-3-9(6-13(11)27)16-21-8-26(2)18(28)22-16/h3-4,6,8,10,12,14-15,27H,5,7H2,1-2H3/t10?,12?,14-,15+/m0/s1.
What are the key properties of 4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one?
4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one has a molecular weight of 430.47 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[(5R,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 167368832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).