5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole

C28H27NO3S — CID 141296044

IUPAC5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole
SMILESCc1noc(-c2ccc(-c3ccc(C4CC4)cc3)cc2)c1CS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C28H27NO3S/c1-20-27(19-33(30,31)18-17-21-5-3-2-4-6-21)28(32-29-20)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22-7-8-22/h2-6,9-16,22H,7-8,17-19H2,1H3
InChIKeyNZOHHACCLBGEIB-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.35
Rot. Bonds8

About 5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole

5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole (PubChem CID 141296044) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole
PubChem CID141296044
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole
SMILESCc1noc(-c2ccc(-c3ccc(C4CC4)cc3)cc2)c1CS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C28H27NO3S/c1-20-27(19-33(30,31)18-17-21-5-3-2-4-6-21)28(32-29-20)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22-7-8-22/h2-6,9-16,22H,7-8,17-19H2,1H3
InChIKeyNZOHHACCLBGEIB-UHFFFAOYSA-N
XLogP6.35
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazole-4-carbaldehyde
CID 141297227
(4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid
CID 122636280
N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid
CID 122636310
5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(oxiran-2-yl)-1,2-oxazole
CID 141295945
4-benzyl-3-methyl-5-phenyl-1,2-oxazole
CID 14978502
4-(2,2-difluoro-4-phenylbutyl)-3-methyl-5-(4-phenylphenyl)-1,2-oxazole
CID 141295977
3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole
CID 71941898
trans-ethyl (1R,2R)-2-[4-[4-[3-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578506
N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-1-phenylmethanamine
CID 66578224
ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578490
N-[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]-3-methylbutanamide
CID 141296062
cis-ethyl (1R,2S)-2-[4-[4-[3-methyl-4-(4-phenylbut-1-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578565

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole?
The IUPAC name of 5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole (CID 141296044) is 5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole.
What is the SMILES notation for 5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole?
The canonical SMILES for 5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole is Cc1noc(-c2ccc(-c3ccc(C4CC4)cc3)cc2)c1CS(=O)(=O)CCc1ccccc1.
What is the InChIKey of 5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole?
The InChIKey is NZOHHACCLBGEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-20-27(19-33(30,31)18-17-21-5-3-2-4-6-21)28(32-29-20)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22-7-8-22/h2-6,9-16,22H,7-8,17-19H2,1H3.
What are the key properties of 5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole?
5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole has a molecular weight of 457.60 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-4-(2-phenylethylsulfonylmethyl)-1,2-oxazole is sourced from PubChem (CID 141296044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).