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

C18H20N4O3S2 — CID 118470022

IUPAC3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2cc(-c3cc(S(=O)(=O)NCCO)ccc3C)cnc2N)s1
InChIInChI=1S/C18H20N4O3S2/c1-11-3-4-14(27(24,25)22-5-6-23)8-15(11)13-7-16(18(19)21-9-13)17-10-20-12(2)26-17/h3-4,7-10,22-23H,5-6H2,1-2H3,(H2,19,21)
InChIKeyHAQJXVVQKLYBFG-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.34
Rot. Bonds6

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

3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide (PubChem CID 118470022) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
PubChem CID118470022
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2cc(-c3cc(S(=O)(=O)NCCO)ccc3C)cnc2N)s1
InChIInChI=1S/C18H20N4O3S2/c1-11-3-4-14(27(24,25)22-5-6-23)8-15(11)13-7-16(18(19)21-9-13)17-10-20-12(2)26-17/h3-4,7-10,22-23H,5-6H2,1-2H3,(H2,19,21)
InChIKeyHAQJXVVQKLYBFG-UHFFFAOYSA-N
XLogP2.34
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(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
US10112926, Example 90
CID 118469936
US10112926, Example 68
CID 118469965
US10112926, Example 74
CID 118469967
US10112926, Example 93
CID 118469998
US10112926, Example 102
CID 118469999

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide (CID 118470022) is 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide is Cc1ncc(-c2cc(-c3cc(S(=O)(=O)NCCO)ccc3C)cnc2N)s1.
What is the InChIKey of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is HAQJXVVQKLYBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-11-3-4-14(27(24,25)22-5-6-23)8-15(11)13-7-16(18(19)21-9-13)17-10-20-12(2)26-17/h3-4,7-10,22-23H,5-6H2,1-2H3,(H2,19,21).
What are the key properties of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide?
3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 404.52 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118470022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).