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

C25H32N2O2S — CID 22272853

IUPAC6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccccc2o1
InChIInChI=1S/C25H32N2O2S/c1-17(2)19-11-10-12-20(18(3)4)24(19)27-23(28)15-6-5-9-16-30-25-26-21-13-7-8-14-22(21)29-25/h7-8,10-14,17-18H,5-6,9,15-16H2,1-4H3,(H,27,28)
InChIKeyKAZWZIOZSCJEER-UHFFFAOYSA-N
MW424.61 g/mol
LogP7.37
Rot. Bonds10

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

6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide (PubChem CID 22272853) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide
PubChem CID22272853
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccccc2o1
InChIInChI=1S/C25H32N2O2S/c1-17(2)19-11-10-12-20(18(3)4)24(19)27-23(28)15-6-5-9-16-30-25-26-21-13-7-8-14-22(21)29-25/h7-8,10-14,17-18H,5-6,9,15-16H2,1-4H3,(H,27,28)
InChIKeyKAZWZIOZSCJEER-UHFFFAOYSA-N
XLogP7.37
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 57.37
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 6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
The IUPAC name of 6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide (CID 22272853) is 6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide.
What is the SMILES notation for 6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
The canonical SMILES for 6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccccc2o1.
What is the InChIKey of 6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
The InChIKey is KAZWZIOZSCJEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-17(2)19-11-10-12-20(18(3)4)24(19)27-23(28)15-6-5-9-16-30-25-26-21-13-7-8-14-22(21)29-25/h7-8,10-14,17-18H,5-6,9,15-16H2,1-4H3,(H,27,28).
What are the key properties of 6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide?
6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide has a molecular weight of 424.61 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]hexanamide is sourced from PubChem (CID 22272853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).