5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole

C23H33NO3S — CID 161450791

IUPAC5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole
SMILESCc1c(CCC2CCC(CS(=O)(=O)C(C)C)CC2)ccc(-c2cnco2)c1C
InChIInChI=1S/C23H33NO3S/c1-16(2)28(25,26)14-20-7-5-19(6-8-20)9-10-21-11-12-22(18(4)17(21)3)23-13-24-15-27-23/h11-13,15-16,19-20H,5-10,14H2,1-4H3
InChIKeyUZYWCZDADVVEBD-UHFFFAOYSA-N
MW403.59 g/mol
LogP5.52
Rot. Bonds7

About 5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole

5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole (PubChem CID 161450791) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is 5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole
PubChem CID161450791
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC Name5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole
SMILESCc1c(CCC2CCC(CS(=O)(=O)C(C)C)CC2)ccc(-c2cnco2)c1C
InChIInChI=1S/C23H33NO3S/c1-16(2)28(25,26)14-20-7-5-19(6-8-20)9-10-21-11-12-22(18(4)17(21)3)23-13-24-15-27-23/h11-13,15-16,19-20H,5-10,14H2,1-4H3
InChIKeyUZYWCZDADVVEBD-UHFFFAOYSA-N
XLogP5.52
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole?
The IUPAC name of 5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole (CID 161450791) is 5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole.
What is the SMILES notation for 5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole?
The canonical SMILES for 5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole is Cc1c(CCC2CCC(CS(=O)(=O)C(C)C)CC2)ccc(-c2cnco2)c1C.
What is the InChIKey of 5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole?
The InChIKey is UZYWCZDADVVEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-16(2)28(25,26)14-20-7-5-19(6-8-20)9-10-21-11-12-22(18(4)17(21)3)23-13-24-15-27-23/h11-13,15-16,19-20H,5-10,14H2,1-4H3.
What are the key properties of 5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole?
5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole has a molecular weight of 403.59 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-dimethyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-1,3-oxazole is sourced from PubChem (CID 161450791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).