2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide

C26H28N2O7S2 — CID 86669560

IUPAC2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
SMILESO=C(Nc1ncc(Oc2ccc(CO)cc2)s1)C(OC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C26H28N2O7S2/c29-16-17-1-5-19(6-2-17)34-23-15-27-26(36-23)28-25(30)24(35-20-11-13-33-14-12-20)18-3-7-21(8-4-18)37(31,32)22-9-10-22/h1-8,15,20,22,24,29H,9-14,16H2,(H,27,28,30)
InChIKeyAYYYOGLTNGCDLF-UHFFFAOYSA-N
MW544.65 g/mol
LogP4.24
Rot. Bonds10

About 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide

2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide (PubChem CID 86669560) has the molecular formula C26H28N2O7S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
PubChem CID86669560
Molecular FormulaC26H28N2O7S2
Molecular Weight544.65 g/mol
Exact Mass544.13
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
SMILESO=C(Nc1ncc(Oc2ccc(CO)cc2)s1)C(OC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C26H28N2O7S2/c29-16-17-1-5-19(6-2-17)34-23-15-27-26(36-23)28-25(30)24(35-20-11-13-33-14-12-20)18-3-7-21(8-4-18)37(31,32)22-9-10-22/h1-8,15,20,22,24,29H,9-14,16H2,(H,27,28,30)
InChIKeyAYYYOGLTNGCDLF-UHFFFAOYSA-N
XLogP4.24
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide (CID 86669560) is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide is O=C(Nc1ncc(Oc2ccc(CO)cc2)s1)C(OC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide?
The InChIKey is AYYYOGLTNGCDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7S2/c29-16-17-1-5-19(6-2-17)34-23-15-27-26(36-23)28-25(30)24(35-20-11-13-33-14-12-20)18-3-7-21(8-4-18)37(31,32)22-9-10-22/h1-8,15,20,22,24,29H,9-14,16H2,(H,27,28,30).
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide?
2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide has a molecular weight of 544.65 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide is sourced from PubChem (CID 86669560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).