N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine

C21H23N3O5S2 — CID 59453428

IUPACN-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine
SMILESCS(=O)(=O)c1ccc(Oc2cnc(Nc3nccs3)c(OCC3CCCCO3)c2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-31(25,26)18-7-5-15(6-8-18)29-17-12-19(28-14-16-4-2-3-10-27-16)20(23-13-17)24-21-22-9-11-30-21/h5-9,11-13,16H,2-4,10,14H2,1H3,(H,22,23,24)
InChIKeyBSQGVZUZJZKZKZ-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.43
Rot. Bonds8

About N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine

N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 59453428) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine
PubChem CID59453428
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC NameN-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine
SMILESCS(=O)(=O)c1ccc(Oc2cnc(Nc3nccs3)c(OCC3CCCCO3)c2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-31(25,26)18-7-5-15(6-8-18)29-17-12-19(28-14-16-4-2-3-10-27-16)20(23-13-17)24-21-22-9-11-30-21/h5-9,11-13,16H,2-4,10,14H2,1H3,(H,22,23,24)
InChIKeyBSQGVZUZJZKZKZ-UHFFFAOYSA-N
XLogP4.43
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(oxolan-2-ylmethoxy)-5-pyridin-2-yloxy-2-pyridinyl]-1,3-thiazol-2-amine
CID 59453442
2-[[3-(oxolan-2-ylmethoxy)-5-pyridin-3-yloxy-2-pyridinyl]methyl]-1,3-thiazole
CID 159839065
4-[[(2S)-oxolan-2-yl]methoxy]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 2161674
1-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 94025132
N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-4-methylsulfonylbenzamide
CID 166192418
4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
CID 155326265
1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95758235
2-(4-methylsulfonylphenyl)-6-(oxolan-2-ylmethoxy)pyrazine
CID 163629142
1-[4-methoxy-2-(oxan-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 61268338
[4-methoxy-2-(oxan-2-ylmethoxy)phenyl]methanol
CID 61267945
3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 10049120
3-(1-hydroxy-3-methylbutan-2-yl)oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 23093081

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine (CID 59453428) is N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine is CS(=O)(=O)c1ccc(Oc2cnc(Nc3nccs3)c(OCC3CCCCO3)c2)cc1.
What is the InChIKey of N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine?
The InChIKey is BSQGVZUZJZKZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-31(25,26)18-7-5-15(6-8-18)29-17-12-19(28-14-16-4-2-3-10-27-16)20(23-13-17)24-21-22-9-11-30-21/h5-9,11-13,16H,2-4,10,14H2,1H3,(H,22,23,24).
What are the key properties of N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine?
N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 461.57 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 59453428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).