3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide

C20H22N4O3S2 — CID 118470129

IUPAC3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide
SMILESCc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC4COC4)ccc3C)cnc2N)s1
InChIInChI=1S/C20H22N4O3S2/c1-12-3-4-16(29(25,26)24-7-14-10-27-11-14)6-17(12)15-5-18(20(21)23-8-15)19-9-22-13(2)28-19/h3-6,8-9,14,24H,7,10-11H2,1-2H3,(H2,21,23)
InChIKeyDZTLWKBUHSDUNK-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.00
Rot. Bonds6

About 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide

3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide (PubChem CID 118470129) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide
PubChem CID118470129
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide
SMILESCc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC4COC4)ccc3C)cnc2N)s1
InChIInChI=1S/C20H22N4O3S2/c1-12-3-4-16(29(25,26)24-7-14-10-27-11-14)6-17(12)15-5-18(20(21)23-8-15)19-9-22-13(2)28-19/h3-6,8-9,14,24H,7,10-11H2,1-2H3,(H2,21,23)
InChIKeyDZTLWKBUHSDUNK-UHFFFAOYSA-N
XLogP3.00
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.00
H-Bond Donors ≤ 52
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-(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
US10112926, Example 83.5
CID 118470022
US10112926, Example 59
CID 118470156

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide (CID 118470129) is 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide is Cc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC4COC4)ccc3C)cnc2N)s1.
What is the InChIKey of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide?
The InChIKey is DZTLWKBUHSDUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-12-3-4-16(29(25,26)24-7-14-10-27-11-14)6-17(12)15-5-18(20(21)23-8-15)19-9-22-13(2)28-19/h3-6,8-9,14,24H,7,10-11H2,1-2H3,(H2,21,23).
What are the key properties of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide?
3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide has a molecular weight of 430.56 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 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]-4-methyl-N-(oxetan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 118470129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).