3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide

C22H23N3O6S2 — CID 45268965

IUPAC3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1)C(=O)N(C)C
InChIInChI=1S/C22H23N3O6S2/c1-14(21(27)25(2)3)30-17-11-15(20(26)24-22-23-9-10-32-22)12-18(13-17)31-16-5-7-19(8-6-16)33(4,28)29/h5-14H,1-4H3,(H,23,24,26)
InChIKeyXNARITSKRZPCLI-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.45
Rot. Bonds8

About 3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide

3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 45268965) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
PubChem CID45268965
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Name3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1)C(=O)N(C)C
InChIInChI=1S/C22H23N3O6S2/c1-14(21(27)25(2)3)30-17-11-15(20(26)24-22-23-9-10-32-22)12-18(13-17)31-16-5-7-19(8-6-16)33(4,28)29/h5-14H,1-4H3,(H,23,24,26)
InChIKeyXNARITSKRZPCLI-UHFFFAOYSA-N
XLogP3.45
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1-hydroxy-3-methylbutan-2-yl)oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 23093081
3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 10049120
3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 88935391
3-[4-(1-hydroxypropyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 10431822
methyl N-[[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 23093077
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
3-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 11190565
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 88935390
[5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid
CID 58528873
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
propan-2-yl (2S)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]propanoate
CID 58528848

Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide (CID 45268965) is 3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide is CC(Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1)C(=O)N(C)C.
What is the InChIKey of 3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is XNARITSKRZPCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-14(21(27)25(2)3)30-17-11-15(20(26)24-22-23-9-10-32-22)12-18(13-17)31-16-5-7-19(8-6-16)33(4,28)29/h5-14H,1-4H3,(H,23,24,26).
What are the key properties of 3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 489.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 45268965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).