3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide

C21H22N2O5S2 — CID 10095113

IUPAC3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(CO)Cc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C21H22N2O5S2/c1-14(13-24)9-15-10-16(20(25)23-21-22-7-8-29-21)12-18(11-15)28-17-3-5-19(6-4-17)30(2,26)27/h3-8,10-12,14,24H,9,13H2,1-2H3,(H,22,23,25)
InChIKeyDHUKEKJJKQRFSO-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.76
Rot. Bonds8

About 3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide

3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 10095113) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
PubChem CID10095113
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(CO)Cc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C21H22N2O5S2/c1-14(13-24)9-15-10-16(20(25)23-21-22-7-8-29-21)12-18(11-15)28-17-3-5-19(6-4-17)30(2,26)27/h3-8,10-12,14,24H,9,13H2,1-2H3,(H,22,23,25)
InChIKeyDHUKEKJJKQRFSO-UHFFFAOYSA-N
XLogP3.76
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-Isopropoxy-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 11154711
3-[(1S)-2-hydroxy-1-methylethoxy]-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 11662332
3-ethoxy-N-(2-thiazolyl)benzamide
CID 792393
(+/-)-3-(3-Hydroxy-1-methylpropoxy)-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 10004541
3-(2-Hydroxyethoxy)-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 10252364
3-(4-methylsulfonylphenoxy)-5-(oxolan-3-yloxy)-N-(1,3-thiazol-2-yl)benzamide
CID 10344232
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2-thiazolyl)benzamide
CID 10366412
3-[2-Methoxy-1-(methoxymethyl)ethoxy]-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 10458369
(+/-)-3-(2-Amino-1-methylethoxy)-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 23092965
3-(Cyclopentyloxy)-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 23093036
(+/-)-3-(2-Methoxy-1-methylethoxy)-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 23093050
(+/-)-3-[1-(Hydroxymethyl)-2-methylpropoxy]-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 23093081

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide (CID 10095113) is 3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide is CC(CO)Cc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1.
What is the InChIKey of 3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is DHUKEKJJKQRFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-14(13-24)9-15-10-16(20(25)23-21-22-7-8-29-21)12-18(11-15)28-17-3-5-19(6-4-17)30(2,26)27/h3-8,10-12,14,24H,9,13H2,1-2H3,(H,22,23,25).
What are the key properties of 3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 446.55 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylpropyl)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 10095113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).