8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide

C27H36N2O2S — CID 22633585

IUPAC8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C27H36N2O2S/c1-19(2)21-13-12-14-22(20(3)4)26(21)29-25(30)17-8-6-5-7-11-18-32-27-28-23-15-9-10-16-24(23)31-27/h9-10,12-16,19-20H,5-8,11,17-18H2,1-4H3,(H,29,30)
InChIKeyRVQJATLUCIBROD-UHFFFAOYSA-N
MW452.66 g/mol
LogP8.15
Rot. Bonds12

About 8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide

8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide (PubChem CID 22633585) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is 8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide.

Molecular Properties

Compound Name8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
PubChem CID22633585
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC Name8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C27H36N2O2S/c1-19(2)21-13-12-14-22(20(3)4)26(21)29-25(30)17-8-6-5-7-11-18-32-27-28-23-15-9-10-16-24(23)31-27/h9-10,12-16,19-20H,5-8,11,17-18H2,1-4H3,(H,29,30)
InChIKeyRVQJATLUCIBROD-UHFFFAOYSA-N
XLogP8.15
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
The IUPAC name of 8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide (CID 22633585) is 8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide.
What is the SMILES notation for 8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
The canonical SMILES for 8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCSc1nc2ccccc2o1.
What is the InChIKey of 8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
The InChIKey is RVQJATLUCIBROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-19(2)21-13-12-14-22(20(3)4)26(21)29-25(30)17-8-6-5-7-11-18-32-27-28-23-15-9-10-16-24(23)31-27/h9-10,12-16,19-20H,5-8,11,17-18H2,1-4H3,(H,29,30).
What are the key properties of 8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide?
8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide has a molecular weight of 452.66 g/mol, XLogP of 8.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]octanamide is sourced from PubChem (CID 22633585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).