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

C20H25N5O3S2 — CID 126570059

IUPAC3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2nc(-c3cc(S(=O)(=O)NCCC(C)(C)O)ccc3C)cnc2N)s1
InChIInChI=1S/C20H25N5O3S2/c1-12-5-6-14(30(27,28)24-8-7-20(3,4)26)9-15(12)16-10-23-19(21)18(25-16)17-11-22-13(2)29-17/h5-6,9-11,24,26H,7-8H2,1-4H3,(H2,21,23)
InChIKeyGLNUMAOLJXQNNC-UHFFFAOYSA-N
MW447.59 g/mol
LogP2.91
Rot. Bonds7

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

3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (PubChem CID 126570059) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
PubChem CID126570059
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Name3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2nc(-c3cc(S(=O)(=O)NCCC(C)(C)O)ccc3C)cnc2N)s1
InChIInChI=1S/C20H25N5O3S2/c1-12-5-6-14(30(27,28)24-8-7-20(3,4)26)9-15(12)16-10-23-19(21)18(25-16)17-11-22-13(2)29-17/h5-6,9-11,24,26H,7-8H2,1-4H3,(H2,21,23)
InChIKeyGLNUMAOLJXQNNC-UHFFFAOYSA-N
XLogP2.91
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

US10112926, Example 4.4
CID 118470198
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470236
3-[5-amino-6-(2-methyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470300
US10112926, Example 15
CID 118470445
3-[5-amino-6-(2,5-dimethyltriazol-4-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470474
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide
CID 118470493
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
US11306079, Example 9
CID 147071784
US10112926, Example 90
CID 118469936
US10112926, Example 68
CID 118469965

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide (CID 126570059) is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NCCC(C)(C)O)ccc3C)cnc2N)s1.
What is the InChIKey of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
The InChIKey is GLNUMAOLJXQNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-12-5-6-14(30(27,28)24-8-7-20(3,4)26)9-15(12)16-10-23-19(21)18(25-16)17-11-22-13(2)29-17/h5-6,9-11,24,26H,7-8H2,1-4H3,(H2,21,23).
What are the key properties of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide?
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide has a molecular weight of 447.59 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-(3-hydroxy-3-methylbutyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 126570059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).