methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate

C25H27N3O6S2 — CID 24780111

IUPACmethyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Oc2cnc(NC(=O)C(CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)s2)c1
InChIInChI=1S/C25H27N3O6S2/c1-33-24(30)18-12-19(14-26-13-18)34-22-15-27-25(35-22)28-23(29)21(11-16-5-3-4-6-16)17-7-9-20(10-8-17)36(2,31)32/h7-10,12-16,21H,3-6,11H2,1-2H3,(H,27,28,29)
InChIKeyCLOPCDCQMDIHFN-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.82
Rot. Bonds9

About methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate

methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate (PubChem CID 24780111) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate
PubChem CID24780111
Molecular FormulaC25H27N3O6S2
Molecular Weight529.64 g/mol
Exact Mass529.13
IUPAC Namemethyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Oc2cnc(NC(=O)C(CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)s2)c1
InChIInChI=1S/C25H27N3O6S2/c1-33-24(30)18-12-19(14-26-13-18)34-22-15-27-25(35-22)28-23(29)21(11-16-5-3-4-6-16)17-7-9-20(10-8-17)36(2,31)32/h7-10,12-16,21H,3-6,11H2,1-2H3,(H,27,28,29)
InChIKeyCLOPCDCQMDIHFN-UHFFFAOYSA-N
XLogP4.82
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate with MolForge

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Related Compounds

(2R)-N-[5-(3-cyanophenoxy)-1,3-thiazol-2-yl]-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
CID 24780113
4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid
CID 143606177
(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 88972975
(2R)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide
CID 143125890
methyl 4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]benzoate
CID 20707097
3-cyclopentyl-2-(6-methylsulfonyl-3-pyridinyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 142933315
3-cyclopentyl-N-[4-(1,2-dihydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 87642611
(2R)-N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
CID 67490264
(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide
CID 24780394
(2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane
CID 158673453
methyl 6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylate
CID 67483378
methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 87075967

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate (CID 24780111) is methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate is COC(=O)c1cncc(Oc2cnc(NC(=O)C(CC3CCCC3)c3ccc(S(C)(=O)=O)cc3)s2)c1.
What is the InChIKey of methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate?
The InChIKey is CLOPCDCQMDIHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-33-24(30)18-12-19(14-26-13-18)34-22-15-27-25(35-22)28-23(29)21(11-16-5-3-4-6-16)17-7-9-20(10-8-17)36(2,31)32/h7-10,12-16,21H,3-6,11H2,1-2H3,(H,27,28,29).
What are the key properties of methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate?
methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate is sourced from PubChem (CID 24780111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).