3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide

C21H22N2O6S2 — CID 23093050

IUPAC3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C21H22N2O6S2/c1-14(13-27-2)28-17-10-15(20(24)23-21-22-8-9-30-21)11-18(12-17)29-16-4-6-19(7-5-16)31(3,25)26/h4-12,14H,13H2,1-3H3,(H,22,23,24)
InChIKeyDCUCWQYSNMLTSW-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.00
Rot. Bonds9

About 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide

3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 23093050) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
PubChem CID23093050
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Name3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C21H22N2O6S2/c1-14(13-27-2)28-17-10-15(20(24)23-21-22-8-9-30-21)11-18(12-17)29-16-4-6-19(7-5-16)31(3,25)26/h4-12,14H,13H2,1-3H3,(H,22,23,24)
InChIKeyDCUCWQYSNMLTSW-UHFFFAOYSA-N
XLogP4.00
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide (CID 23093050) is 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide is COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1.
What is the InChIKey of 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is DCUCWQYSNMLTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-14(13-27-2)28-17-10-15(20(24)23-21-22-8-9-30-21)11-18(12-17)29-16-4-6-19(7-5-16)31(3,25)26/h4-12,14H,13H2,1-3H3,(H,22,23,24).
What are the key properties of 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 462.55 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 23093050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).