3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide

C27H26N2O7S2 — CID 88594262

IUPAC3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide
SMILESCc1cccc(Oc2cnc(NC(=O)c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(O[C@@H](C)CO)c3)s2)c1
InChIInChI=1S/C27H26N2O7S2/c1-17-5-4-6-21(11-17)36-25-15-28-27(37-25)29-26(31)19-12-22(34-18(2)16-30)14-23(13-19)35-20-7-9-24(10-8-20)38(3,32)33/h4-15,18,30H,16H2,1-3H3,(H,28,29,31)/t18-/m0/s1
InChIKeyOOWRAHSRBVKCLY-SFHVURJKSA-N
MW554.65 g/mol
LogP5.45
Rot. Bonds10

About 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide

3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 88594262) has the molecular formula C27H26N2O7S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

Compound Name3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide
PubChem CID88594262
Molecular FormulaC27H26N2O7S2
Molecular Weight554.65 g/mol
Exact Mass554.12
IUPAC Name3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide
SMILESCc1cccc(Oc2cnc(NC(=O)c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(O[C@@H](C)CO)c3)s2)c1
InChIInChI=1S/C27H26N2O7S2/c1-17-5-4-6-21(11-17)36-25-15-28-27(37-25)29-26(31)19-12-22(34-18(2)16-30)14-23(13-19)35-20-7-9-24(10-8-20)38(3,32)33/h4-15,18,30H,16H2,1-3H3,(H,28,29,31)/t18-/m0/s1
InChIKeyOOWRAHSRBVKCLY-SFHVURJKSA-N
XLogP5.45
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 59404920
[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
[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-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
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
4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 159614568
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
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,2,5-thiadiazol-3-yl)benzamide
CID 59811571
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
CID 23093083
3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 87205538

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide (CID 88594262) is 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide is Cc1cccc(Oc2cnc(NC(=O)c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(O[C@@H](C)CO)c3)s2)c1.
What is the InChIKey of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is OOWRAHSRBVKCLY-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26N2O7S2/c1-17-5-4-6-21(11-17)36-25-15-28-27(37-25)29-26(31)19-12-22(34-18(2)16-30)14-23(13-19)35-20-7-9-24(10-8-20)38(3,32)33/h4-15,18,30H,16H2,1-3H3,(H,28,29,31)/t18-/m0/s1.
What are the key properties of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide?
3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 554.65 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 88594262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).