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

C21H25N5O3S2 — CID 118470495

IUPAC3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2nc(-c3cc(S(=O)(=O)NC4CCC(O)CC4)ccc3C)cnc2N)s1
InChIInChI=1S/C21H25N5O3S2/c1-12-3-8-16(31(28,29)26-14-4-6-15(27)7-5-14)9-17(12)18-10-24-21(22)20(25-18)19-11-23-13(2)30-19/h3,8-11,14-15,26-27H,4-7H2,1-2H3,(H2,22,24)
InChIKeyIRSBDEIZBPKIFF-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.05
Rot. Bonds5

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

3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide (PubChem CID 118470495) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide
PubChem CID118470495
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2nc(-c3cc(S(=O)(=O)NC4CCC(O)CC4)ccc3C)cnc2N)s1
InChIInChI=1S/C21H25N5O3S2/c1-12-3-8-16(31(28,29)26-14-4-6-15(27)7-5-14)9-17(12)18-10-24-21(22)20(25-18)19-11-23-13(2)30-19/h3,8-11,14-15,26-27H,4-7H2,1-2H3,(H2,22,24)
InChIKeyIRSBDEIZBPKIFF-UHFFFAOYSA-N
XLogP3.05
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide
CID 118470493
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
US11306079, Example 9
CID 147071784
US10112926, Example 90
CID 118469936
US10112926, Example 93
CID 118469998
US10112926, Example 83.5
CID 118470022
US10112926, Example 59
CID 118470156
US10112926, Example 4
CID 118470168

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-hydroxycyclohexyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide (CID 118470495) is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide is Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NC4CCC(O)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-hydroxycyclohexyl)-4-methylbenzenesulfonamide?
The InChIKey is IRSBDEIZBPKIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-12-3-8-16(31(28,29)26-14-4-6-15(27)7-5-14)9-17(12)18-10-24-21(22)20(25-18)19-11-23-13(2)30-19/h3,8-11,14-15,26-27H,4-7H2,1-2H3,(H2,22,24).
What are the key properties of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide?
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide has a molecular weight of 459.60 g/mol, XLogP of 3.05, 5 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-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).