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

C23H26N2O7S2 — CID 10458860

IUPACN-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
SMILESCCC(COC)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CO)cs2)c1
InChIInChI=1S/C23H26N2O7S2/c1-4-17(13-30-2)31-19-9-15(22(27)25-23-24-16(12-26)14-33-23)10-20(11-19)32-18-5-7-21(8-6-18)34(3,28)29/h5-11,14,17,26H,4,12-13H2,1-3H3,(H,24,25,27)
InChIKeyHYINFPPCJXATBL-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.89
Rot. Bonds11

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

N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 10458860) has the molecular formula C23H26N2O7S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
PubChem CID10458860
Molecular FormulaC23H26N2O7S2
Molecular Weight506.60 g/mol
Exact Mass506.12
IUPAC NameN-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
SMILESCCC(COC)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(CO)cs2)c1
InChIInChI=1S/C23H26N2O7S2/c1-4-17(13-30-2)31-19-9-15(22(27)25-23-24-16(12-26)14-33-23)10-20(11-19)32-18-5-7-21(8-6-18)34(3,28)29/h5-11,14,17,26H,4,12-13H2,1-3H3,(H,24,25,27)
InChIKeyHYINFPPCJXATBL-UHFFFAOYSA-N
XLogP3.89
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607
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-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 87205538
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-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 11510975
N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 159950539
3-(1-hydroxy-3-methylbutan-2-yl)oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 23093081
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59514361
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-[(3R)-oxolan-3-yl]oxybenzamide
CID 58266162

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide (CID 10458860) is N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide is CCC(COC)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-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is HYINFPPCJXATBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S2/c1-4-17(13-30-2)31-19-9-15(22(27)25-23-24-16(12-26)14-33-23)10-20(11-19)32-18-5-7-21(8-6-18)34(3,28)29/h5-11,14,17,26H,4,12-13H2,1-3H3,(H,24,25,27).
What are the key properties of N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide?
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 506.60 g/mol, XLogP of 3.89, 11 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-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 10458860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).