(2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide

C25H26F2N2O3S — CID 87951275

IUPAC(2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide
SMILESCc1nc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)sc1-c1ccccc1COC1CCCCC1
InChIInChI=1S/C25H26F2N2O3S/c1-15-23(21-10-6-5-7-16(21)14-32-20-8-3-2-4-9-20)33-25(28-15)29-24(31)22(30)17-11-18(26)13-19(27)12-17/h5-7,10-13,20,22,30H,2-4,8-9,14H2,1H3,(H,28,29,31)/t22-/m1/s1
InChIKeyPJJWDQWAWWGAND-JOCHJYFZSA-N
MW472.56 g/mol
LogP5.92
Rot. Bonds7

About (2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide

(2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide (PubChem CID 87951275) has the molecular formula C25H26F2N2O3S and a molecular weight of 472.56 g/mol. Its IUPAC name is (2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide.

Molecular Properties

Compound Name(2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide
PubChem CID87951275
Molecular FormulaC25H26F2N2O3S
Molecular Weight472.56 g/mol
Exact Mass472.16
IUPAC Name(2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide
SMILESCc1nc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)sc1-c1ccccc1COC1CCCCC1
InChIInChI=1S/C25H26F2N2O3S/c1-15-23(21-10-6-5-7-16(21)14-32-20-8-3-2-4-9-20)33-25(28-15)29-24(31)22(30)17-11-18(26)13-19(27)12-17/h5-7,10-13,20,22,30H,2-4,8-9,14H2,1H3,(H,28,29,31)/t22-/m1/s1
InChIKeyPJJWDQWAWWGAND-JOCHJYFZSA-N
XLogP5.92
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide?
The IUPAC name of (2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide (CID 87951275) is (2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide.
What is the SMILES notation for (2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide?
The canonical SMILES for (2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide is Cc1nc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)sc1-c1ccccc1COC1CCCCC1.
What is the InChIKey of (2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide?
The InChIKey is PJJWDQWAWWGAND-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26F2N2O3S/c1-15-23(21-10-6-5-7-16(21)14-32-20-8-3-2-4-9-20)33-25(28-15)29-24(31)22(30)17-11-18(26)13-19(27)12-17/h5-7,10-13,20,22,30H,2-4,8-9,14H2,1H3,(H,28,29,31)/t22-/m1/s1.
What are the key properties of (2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide?
(2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide has a molecular weight of 472.56 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide is sourced from PubChem (CID 87951275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).