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

C21H24N4O5S — CID 118469942

IUPAC3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC4(CO)COC4)ccc3C)cnc2N)o1
InChIInChI=1S/C21H24N4O5S/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)
InChIKeyGLYYQEJQPGRHPJ-UHFFFAOYSA-N
MW444.51 g/mol
LogP1.89
Rot. Bonds7

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

3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 118469942) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID118469942
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC4(CO)COC4)ccc3C)cnc2N)o1
InChIInChI=1S/C21H24N4O5S/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)
InChIKeyGLYYQEJQPGRHPJ-UHFFFAOYSA-N
XLogP1.89
TPSA140.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 118470166
3-[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridinyl]-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 118470498
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide;hydrochloride
CID 126512349
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzenesulfonamide
CID 118469990
1-[[[3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfanylamino]methyl]cyclopropan-1-ol
CID 139499899
3-[5-amino-6-(2-methyl-1,3-oxazol-5-yl)pyrazin-2-yl]-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470319
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide
CID 126512423
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide;hydrochloride
CID 126512138
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N,4-dimethylbenzenesulfonamide
CID 139499925
3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide
CID 155210228
5-[2-amino-5-[5-[(2-hydroxy-2-methylpropyl)sulfamoyl]-2-methylphenyl]-3-pyridinyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide
CID 118470009
3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide
CID 141469182

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(2-methyl-1,3-oxazol-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-oxazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide (CID 118469942) is 3-[6-amino-5-(2-methyl-1,3-oxazol-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-oxazol-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-oxazol-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)o1.
What is the InChIKey of 3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is GLYYQEJQPGRHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/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-oxazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide?
3-[6-amino-5-(2-methyl-1,3-oxazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 444.51 g/mol, XLogP of 1.89, 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-oxazol-5-yl)-3-pyridinyl]-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 118469942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).