2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C21H21N3O8S2 — CID 87420004

IUPAC2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESC[C@H](CO)Oc1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc(Oc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C21H21N3O8S2/c1-12(10-25)31-17-7-13(20(28)24-21-22-14(11-33-21)9-19(26)27)8-18(23-17)32-15-3-5-16(6-4-15)34(2,29)30/h3-8,11-12,25H,9-10H2,1-2H3,(H,26,27)(H,22,24,28)/t12-/m1/s1
InChIKeyHTNHTZKPYQTQCA-GFCCVEGCSA-N
MW507.55 g/mol
LogP2.37
Rot. Bonds10

About 2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87420004) has the molecular formula C21H21N3O8S2 and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87420004
Molecular FormulaC21H21N3O8S2
Molecular Weight507.55 g/mol
Exact Mass507.08
IUPAC Name2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESC[C@H](CO)Oc1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc(Oc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C21H21N3O8S2/c1-12(10-25)31-17-7-13(20(28)24-21-22-14(11-33-21)9-19(26)27)8-18(23-17)32-15-3-5-16(6-4-15)34(2,29)30/h3-8,11-12,25H,9-10H2,1-2H3,(H,26,27)(H,22,24,28)/t12-/m1/s1
InChIKeyHTNHTZKPYQTQCA-GFCCVEGCSA-N
XLogP2.37
TPSA165.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607
2-[2-[[2-(1-phenylpropan-2-yloxy)-6-propan-2-yloxypyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87419918
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-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-6-(4-methylsulfonylphenoxy)pyridine-4-carboxamide
CID 67489794
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
ethyl 2-[2-[[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87420042
2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87546649
2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid
CID 88576547
2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 175263794

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 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) is 2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is C[C@H](CO)Oc1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc(Oc2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is HTNHTZKPYQTQCA-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21N3O8S2/c1-12(10-25)31-17-7-13(20(28)24-21-22-14(11-33-21)9-19(26)27)8-18(23-17)32-15-3-5-16(6-4-15)34(2,29)30/h3-8,11-12,25H,9-10H2,1-2H3,(H,26,27)(H,22,24,28)/t12-/m1/s1.
What are the key properties of 2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 507.55 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87420004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).