3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide

C21H22FN5O4S2 — CID 147071784

IUPAC3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2nc(-c3cc(S(=O)(=O)NC45COC(CO)(C4)C5)cc(F)c3C)cnc2N)s1
InChIInChI=1S/C21H22FN5O4S2/c1-11-14(16-5-25-19(23)18(26-16)17-6-24-12(2)32-17)3-13(4-15(11)22)33(29,30)27-20-7-21(8-20,9-28)31-10-20/h3-6,27-28H,7-10H2,1-2H3,(H2,23,25)
InChIKeyBFEPJJUBLVSCRT-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.18
Rot. Bonds6

About 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide

3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide (PubChem CID 147071784) has the molecular formula C21H22FN5O4S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide
PubChem CID147071784
Molecular FormulaC21H22FN5O4S2
Molecular Weight491.57 g/mol
Exact Mass491.11
IUPAC Name3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2nc(-c3cc(S(=O)(=O)NC45COC(CO)(C4)C5)cc(F)c3C)cnc2N)s1
InChIInChI=1S/C21H22FN5O4S2/c1-11-14(16-5-25-19(23)18(26-16)17-6-24-12(2)32-17)3-13(4-15(11)22)33(29,30)27-20-7-21(8-20,9-28)31-10-20/h3-6,27-28H,7-10H2,1-2H3,(H2,23,25)
InChIKeyBFEPJJUBLVSCRT-UHFFFAOYSA-N
XLogP2.18
TPSA140.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide (CID 147071784) is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide is Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NC45COC(CO)(C4)C5)cc(F)c3C)cnc2N)s1.
What is the InChIKey of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is BFEPJJUBLVSCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4S2/c1-11-14(16-5-25-19(23)18(26-16)17-6-24-12(2)32-17)3-13(4-15(11)22)33(29,30)27-20-7-21(8-20,9-28)31-10-20/h3-6,27-28H,7-10H2,1-2H3,(H2,23,25).
What are the key properties of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide?
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 491.57 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-5-fluoro-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 147071784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).