N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide

C22H24N2O7S2 — CID 10028607

IUPACN-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CO)cs2)c1
InChIInChI=1S/C22H24N2O7S2/c1-14(12-29-2)30-18-8-15(21(26)24-22-23-16(11-25)13-32-22)9-19(10-18)31-17-4-6-20(7-5-17)33(3,27)28/h4-10,13-14,25H,11-12H2,1-3H3,(H,23,24,26)
InChIKeyVRXGXOSFYDXUIW-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.50
Rot. Bonds10

About N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide

N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 10028607) has the molecular formula C22H24N2O7S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
PubChem CID10028607
Molecular FormulaC22H24N2O7S2
Molecular Weight492.58 g/mol
Exact Mass492.10
IUPAC NameN-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
SMILESCOCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CO)cs2)c1
InChIInChI=1S/C22H24N2O7S2/c1-14(12-29-2)30-18-8-15(21(26)24-22-23-16(11-25)13-32-22)9-19(10-18)31-17-4-6-20(7-5-17)33(3,27)28/h4-10,13-14,25H,11-12H2,1-3H3,(H,23,24,26)
InChIKeyVRXGXOSFYDXUIW-UHFFFAOYSA-N
XLogP3.50
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10458860
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-(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-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59514361
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 11510975
2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87420004
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
[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-[[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-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 159614568

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide (CID 10028607) is N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide is COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CO)cs2)c1.
What is the InChIKey of N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is VRXGXOSFYDXUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S2/c1-14(12-29-2)30-18-8-15(21(26)24-22-23-16(11-25)13-32-22)9-19(10-18)31-17-4-6-20(7-5-17)33(3,27)28/h4-10,13-14,25H,11-12H2,1-3H3,(H,23,24,26).
What are the key properties of N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide?
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 492.58 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 10028607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).