[1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol

C20H22N4O3S2 — CID 118469975

IUPAC[1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol
SMILESCc1ncc(-c2cc(-c3cc(S(=O)(=O)N4CC(CO)C4)ccc3C)cnc2N)s1
InChIInChI=1S/C20H22N4O3S2/c1-12-3-4-16(29(26,27)24-9-14(10-24)11-25)6-17(12)15-5-18(20(21)23-7-15)19-8-22-13(2)28-19/h3-8,14,25H,9-11H2,1-2H3,(H2,21,23)
InChIKeyBQGJXQVNRWTIIF-UHFFFAOYSA-N
MW430.56 g/mol
LogP2.68
Rot. Bonds5

About [1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol

[1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol (PubChem CID 118469975) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is [1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol
PubChem CID118469975
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name[1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol
SMILESCc1ncc(-c2cc(-c3cc(S(=O)(=O)N4CC(CO)C4)ccc3C)cnc2N)s1
InChIInChI=1S/C20H22N4O3S2/c1-12-3-4-16(29(26,27)24-9-14(10-24)11-25)6-17(12)15-5-18(20(21)23-7-15)19-8-22-13(2)28-19/h3-8,14,25H,9-11H2,1-2H3,(H2,21,23)
InChIKeyBQGJXQVNRWTIIF-UHFFFAOYSA-N
XLogP2.68
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-N-(4-hydroxycyclohexyl)-4-methylbenzenesulfonamide
CID 118470222
[(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol
CID 118469981
[(2S)-1-[3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylpyrrolidin-2-yl]methanol;sulfane
CID 159510129
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
5-[5-(3-methoxy-3-methylazetidin-1-yl)sulfonyl-2-methylphenyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
CID 118470263
3-[6-amino-5-(5-methyl-1H-pyrrol-2-yl)-3-pyridinyl]-N-[(3-hydroxycyclobutyl)methyl]-4-methylbenzenesulfonamide
CID 141469182
5-[5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)pyridin-2-amine
CID 118470123
[1-(5-amino-3-methylimidazol-4-yl)sulfonylazetidin-3-yl]methanol
CID 107213097
[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623881
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-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide
CID 155210333
3-[6-amino-5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]-N,4-dimethylbenzenesulfonamide
CID 139499925

Frequently Asked Questions

What is the IUPAC name of [1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol?
The IUPAC name of [1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol (CID 118469975) is [1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol.
What is the SMILES notation for [1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol?
The canonical SMILES for [1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol is Cc1ncc(-c2cc(-c3cc(S(=O)(=O)N4CC(CO)C4)ccc3C)cnc2N)s1.
What is the InChIKey of [1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol?
The InChIKey is BQGJXQVNRWTIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-12-3-4-16(29(26,27)24-9-14(10-24)11-25)6-17(12)15-5-18(20(21)23-7-15)19-8-22-13(2)28-19/h3-8,14,25H,9-11H2,1-2H3,(H2,21,23).
What are the key properties of [1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol?
[1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol has a molecular weight of 430.56 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[6-amino-5-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]-4-methylphenyl]sulfonylazetidin-3-yl]methanol is sourced from PubChem (CID 118469975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).