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

C21H24N4O4S2 — CID 118469965

IUPAC3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC4(CO)COC4)ccc3C)cnc2N)s1
InChIInChI=1S/C21H24N4O4S2/c1-13-3-4-16(31(27,28)25-9-21(10-26)11-29-12-21)6-17(13)15-5-18(20(22)24-7-15)19-8-23-14(2)30-19/h3-8,25-26H,9-12H2,1-2H3,(H2,22,24)
InChIKeyJTAQBMNOEJZXPF-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.36
Rot. Bonds7

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

3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 118469965) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID118469965
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC4(CO)COC4)ccc3C)cnc2N)s1
InChIInChI=1S/C21H24N4O4S2/c1-13-3-4-16(31(27,28)25-9-21(10-26)11-29-12-21)6-17(13)15-5-18(20(22)24-7-15)19-8-23-14(2)30-19/h3-8,25-26H,9-12H2,1-2H3,(H2,22,24)
InChIKeyJTAQBMNOEJZXPF-UHFFFAOYSA-N
XLogP2.36
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide with MolForge

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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 74
CID 118469967
US10112926, Example 93
CID 118469998
US10112926, Example 102
CID 118469999
US10112926, Example 83.5
CID 118470022
US10112926, Example 83.2
CID 118470129
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]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide (CID 118469965) is 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide is Cc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC4(CO)COC4)ccc3C)cnc2N)s1.
What is the InChIKey of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is JTAQBMNOEJZXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-13-3-4-16(31(27,28)25-9-21(10-26)11-29-12-21)6-17(13)15-5-18(20(22)24-7-15)19-8-23-14(2)30-19/h3-8,25-26H,9-12H2,1-2H3,(H2,22,24).
What are the key properties of 3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide?
3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 460.58 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 118469965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).