N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide

C24H31N3O2S — CID 22666135

IUPACN-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cnccc2o1
InChIInChI=1S/C24H31N3O2S/c1-16(2)18-9-8-10-19(17(3)4)23(18)27-22(28)11-6-5-7-14-30-24-26-20-15-25-13-12-21(20)29-24/h8-10,12-13,15-17H,5-7,11,14H2,1-4H3,(H,27,28)
InChIKeyQTQBIHJOILZFEJ-UHFFFAOYSA-N
MW425.60 g/mol
LogP6.76
Rot. Bonds10

About N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide

N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide (PubChem CID 22666135) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide
PubChem CID22666135
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cnccc2o1
InChIInChI=1S/C24H31N3O2S/c1-16(2)18-9-8-10-19(17(3)4)23(18)27-22(28)11-6-5-7-14-30-24-26-20-15-25-13-12-21(20)29-24/h8-10,12-13,15-17H,5-7,11,14H2,1-4H3,(H,27,28)
InChIKeyQTQBIHJOILZFEJ-UHFFFAOYSA-N
XLogP6.76
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide (CID 22666135) is N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cnccc2o1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide?
The InChIKey is QTQBIHJOILZFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-16(2)18-9-8-10-19(17(3)4)23(18)27-22(28)11-6-5-7-14-30-24-26-20-15-25-13-12-21(20)29-24/h8-10,12-13,15-17H,5-7,11,14H2,1-4H3,(H,27,28).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide?
N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide has a molecular weight of 425.60 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide is sourced from PubChem (CID 22666135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).