3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide

C21H23F2N5O2S2 — CID 118470493

IUPAC3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2nc(-c3cc(S(=O)(=O)NC4CCC(F)(F)CC4)ccc3C)cnc2N)s1
InChIInChI=1S/C21H23F2N5O2S2/c1-12-3-4-15(32(29,30)28-14-5-7-21(22,23)8-6-14)9-16(12)17-10-26-20(24)19(27-17)18-11-25-13(2)31-18/h3-4,9-11,14,28H,5-8H2,1-2H3,(H2,24,26)
InChIKeyNWOGAKBGRRKZPL-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.32
Rot. Bonds5

About 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide

3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide (PubChem CID 118470493) has the molecular formula C21H23F2N5O2S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide
PubChem CID118470493
Molecular FormulaC21H23F2N5O2S2
Molecular Weight479.58 g/mol
Exact Mass479.13
IUPAC Name3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2nc(-c3cc(S(=O)(=O)NC4CCC(F)(F)CC4)ccc3C)cnc2N)s1
InChIInChI=1S/C21H23F2N5O2S2/c1-12-3-4-15(32(29,30)28-14-5-7-21(22,23)8-6-14)9-16(12)17-10-26-20(24)19(27-17)18-11-25-13(2)31-18/h3-4,9-11,14,28H,5-8H2,1-2H3,(H2,24,26)
InChIKeyNWOGAKBGRRKZPL-UHFFFAOYSA-N
XLogP4.32
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-Phenyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 155510809
3-(Benzo[d]thiazol-2-yl)-5-(4-(methylsulfonyl)phenyl)pyrazin-2-amine
CID 52937665
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470236
US10112926, Example 15
CID 118470445
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide
CID 118470495
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 118470672
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 118470801
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
CID 126570059
2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456663
1-(2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl)-N-(thiazol-2-yl)isoquinoline-6-sulfonamide
CID 86687381
US11174268, Example 317
CID 134585274
US10752623, Example 60
CID 146421724

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide (CID 118470493) is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide is Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NC4CCC(F)(F)CC4)ccc3C)cnc2N)s1.
What is the InChIKey of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide?
The InChIKey is NWOGAKBGRRKZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2S2/c1-12-3-4-15(32(29,30)28-14-5-7-21(22,23)8-6-14)9-16(12)17-10-26-20(24)19(27-17)18-11-25-13(2)31-18/h3-4,9-11,14,28H,5-8H2,1-2H3,(H2,24,26).
What are the key properties of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide?
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide has a molecular weight of 479.58 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).