N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide

C22H24N2O6S2 — CID 59514361

IUPACN-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOC[C@H](C)Oc1cc(NC(=O)c2csc(C)n2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C22H24N2O6S2/c1-14(12-28-3)29-18-9-16(24-22(25)21-13-31-15(2)23-21)10-19(11-18)30-17-5-7-20(8-6-17)32(4,26)27/h5-11,13-14H,12H2,1-4H3,(H,24,25)/t14-/m0/s1
InChIKeySFGSLAOUMBEESI-AWEZNQCLSA-N
MW476.58 g/mol
LogP4.31
Rot. Bonds9

About N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 59514361) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID59514361
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC NameN-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOC[C@H](C)Oc1cc(NC(=O)c2csc(C)n2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C22H24N2O6S2/c1-14(12-28-3)29-18-9-16(24-22(25)21-13-31-15(2)23-21)10-19(11-18)30-17-5-7-20(8-6-17)32(4,26)27/h5-11,13-14H,12H2,1-4H3,(H,24,25)/t14-/m0/s1
InChIKeySFGSLAOUMBEESI-AWEZNQCLSA-N
XLogP4.31
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 59514368
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
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-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
CID 59627783
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
2-[3-[(2-methyl-1H-imidazole-5-carbonyl)amino]-5-(4-methylsulfonylphenoxy)phenoxy]propyl 2-methyl-1H-imidazole-5-carboxylate
CID 76565047
N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide
CID 67489956
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10458860
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 11510975
[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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 59514361) is N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide is COC[C@H](C)Oc1cc(NC(=O)c2csc(C)n2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is SFGSLAOUMBEESI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-14(12-28-3)29-18-9-16(24-22(25)21-13-31-15(2)23-21)10-19(11-18)30-17-5-7-20(8-6-17)32(4,26)27/h5-11,13-14H,12H2,1-4H3,(H,24,25)/t14-/m0/s1.
What are the key properties of N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59514361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).