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

C21H23N3O6S2 — CID 71021564

IUPAC3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C21H23N3O6S2/c1-13(12-28-3)29-17-9-15(20(25)22-21-24-23-14(2)31-21)10-18(11-17)30-16-5-7-19(8-6-16)32(4,26)27/h5-11,13H,12H2,1-4H3,(H,22,24,25)
InChIKeyIOTCJQLRDVHEFK-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.71
Rot. Bonds9

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

3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 71021564) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID71021564
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Name3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C21H23N3O6S2/c1-13(12-28-3)29-17-9-15(20(25)22-21-24-23-14(2)31-21)10-18(11-17)30-16-5-7-19(8-6-16)32(4,26)27/h5-11,13H,12H2,1-4H3,(H,22,24,25)
InChIKeyIOTCJQLRDVHEFK-UHFFFAOYSA-N
XLogP3.71
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
[3-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]phenyl] 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 59404938
ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid
CID 58266028
[3-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]phenyl] N-methylcarbamate
CID 59404935
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 11510975
[5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid
CID 58528873
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59514361
4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 159614568
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine
CID 157320410

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (CID 71021564) is 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nnc(C)s2)c1.
What is the InChIKey of 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is IOTCJQLRDVHEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-13(12-28-3)29-17-9-15(20(25)22-21-24-23-14(2)31-21)10-18(11-17)30-16-5-7-19(8-6-16)32(4,26)27/h5-11,13H,12H2,1-4H3,(H,22,24,25).
What are the key properties of 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 477.56 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 71021564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).