4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine

C21H19FN6O2S2 — CID 71618587

IUPAC4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3cncs3)n2)c1
InChIInChI=1S/C21H19FN6O2S2/c1-32(23,29)11-14-3-2-4-16(7-14)27-21-26-12-25-20(28-21)18-6-5-15(22)8-19(18)30-10-17-9-24-13-31-17/h2-9,12-13,23H,10-11H2,1H3,(H,25,26,27,28)
InChIKeyPBWKVTQEEJYCRC-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.63
Rot. Bonds8

About 4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine

4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine (PubChem CID 71618587) has the molecular formula C21H19FN6O2S2 and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
PubChem CID71618587
Molecular FormulaC21H19FN6O2S2
Molecular Weight470.56 g/mol
Exact Mass470.10
IUPAC Name4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
SMILES[H]N=S(C)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3cncs3)n2)c1
InChIInChI=1S/C21H19FN6O2S2/c1-32(23,29)11-14-3-2-4-16(7-14)27-21-26-12-25-20(28-21)18-6-5-15(22)8-19(18)30-10-17-9-24-13-31-17/h2-9,12-13,23H,10-11H2,1H3,(H,25,26,27,28)
InChIKeyPBWKVTQEEJYCRC-UHFFFAOYSA-N
XLogP4.63
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine (CID 71618587) is 4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine is [H]N=S(C)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3cncs3)n2)c1.
What is the InChIKey of 4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine?
The InChIKey is PBWKVTQEEJYCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2S2/c1-32(23,29)11-14-3-2-4-16(7-14)27-21-26-12-25-20(28-21)18-6-5-15(22)8-19(18)30-10-17-9-24-13-31-17/h2-9,12-13,23H,10-11H2,1H3,(H,25,26,27,28).
What are the key properties of 4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine?
4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine has a molecular weight of 470.56 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 71618587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).