(2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C26H28N2O5S — CID 25072999

IUPAC(2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(CS(=O)(=O)c2ccccc2)n2c(n1)O[C@H](COc1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C26H28N2O5S/c29-25-15-21(18-34(30,31)24-9-5-2-6-10-24)28-16-23(33-26(28)27-25)17-32-22-13-11-20(12-14-22)19-7-3-1-4-8-19/h2,5-6,9-15,19,23H,1,3-4,7-8,16-18H2/t23-/m0/s1
InChIKeyPMSYEBYLONFIFF-QHCPKHFHSA-N
MW480.59 g/mol
LogP4.10
Rot. Bonds7

About (2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

(2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 25072999) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID25072999
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name(2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(CS(=O)(=O)c2ccccc2)n2c(n1)O[C@H](COc1ccc(C3CCCCC3)cc1)C2
InChIInChI=1S/C26H28N2O5S/c29-25-15-21(18-34(30,31)24-9-5-2-6-10-24)28-16-23(33-26(28)27-25)17-32-22-13-11-20(12-14-22)19-7-3-1-4-8-19/h2,5-6,9-15,19,23H,1,3-4,7-8,16-18H2/t23-/m0/s1
InChIKeyPMSYEBYLONFIFF-QHCPKHFHSA-N
XLogP4.10
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67061026
(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(2-hydroxypropan-2-yl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25073305
2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 68526361
(2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 154461891
2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(2-hydroxyethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67061011
5-[(4-cyclopentylphenoxy)methyl]-3-phenyl-1,3-oxazolidin-2-one
CID 59580300
(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-5-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060094
(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 123393352
(2S)-2-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51029948
2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 123626445
2-[(4-cyclohexylphenoxy)methyl]-6-(2-methoxyethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25071113
(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060140

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 25072999) is (2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is O=c1cc(CS(=O)(=O)c2ccccc2)n2c(n1)O[C@H](COc1ccc(C3CCCCC3)cc1)C2.
What is the InChIKey of (2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is PMSYEBYLONFIFF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N2O5S/c29-25-15-21(18-34(30,31)24-9-5-2-6-10-24)28-16-23(33-26(28)27-25)17-32-22-13-11-20(12-14-22)19-7-3-1-4-8-19/h2,5-6,9-15,19,23H,1,3-4,7-8,16-18H2/t23-/m0/s1.
What are the key properties of (2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 480.59 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 25072999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).