8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C21H22FN7O2S2 — CID 53354021

IUPAC8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1nsc(N2CCC(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5F)cccn4n3)CC2)n1
InChIInChI=1S/C21H22FN7O2S2/c1-13-23-21(32-27-13)28-10-7-14(8-11-28)24-20-25-19-17(4-3-9-29(19)26-20)16-6-5-15(12-18(16)22)33(2,30)31/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,24,26)
InChIKeyOEYYQGJTTCAKKR-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.18
Rot. Bonds5

About 8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 53354021) has the molecular formula C21H22FN7O2S2 and a molecular weight of 487.59 g/mol. Its IUPAC name is 8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID53354021
Molecular FormulaC21H22FN7O2S2
Molecular Weight487.59 g/mol
Exact Mass487.13
IUPAC Name8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1nsc(N2CCC(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5F)cccn4n3)CC2)n1
InChIInChI=1S/C21H22FN7O2S2/c1-13-23-21(32-27-13)28-10-7-14(8-11-28)24-20-25-19-17(4-3-9-29(19)26-20)16-6-5-15(12-18(16)22)33(2,30)31/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,24,26)
InChIKeyOEYYQGJTTCAKKR-UHFFFAOYSA-N
XLogP3.18
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 53354021) is 8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1nsc(N2CCC(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5F)cccn4n3)CC2)n1.
What is the InChIKey of 8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is OEYYQGJTTCAKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2S2/c1-13-23-21(32-27-13)28-10-7-14(8-11-28)24-20-25-19-17(4-3-9-29(19)26-20)16-6-5-15(12-18(16)22)33(2,30)31/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,24,26).
What are the key properties of 8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 487.59 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 53354021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).