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

C22H26N2O2S — CID 22633562

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCSc1nc2ccccc2o1
InChIInChI=1S/C22H26N2O2S/c1-14(2)16-8-7-9-17(15(3)4)21(16)24-20(25)12-13-27-22-23-18-10-5-6-11-19(18)26-22/h5-11,14-15H,12-13H2,1-4H3,(H,24,25)
InChIKeyJJOKEZWDTKTOEQ-UHFFFAOYSA-N
MW382.53 g/mol
LogP6.20
Rot. Bonds7

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

3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide (PubChem CID 22633562) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide
PubChem CID22633562
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCSc1nc2ccccc2o1
InChIInChI=1S/C22H26N2O2S/c1-14(2)16-8-7-9-17(15(3)4)21(16)24-20(25)12-13-27-22-23-18-10-5-6-11-19(18)26-22/h5-11,14-15H,12-13H2,1-4H3,(H,24,25)
InChIKeyJJOKEZWDTKTOEQ-UHFFFAOYSA-N
XLogP6.20
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide (CID 22633562) is 3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCSc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The InChIKey is JJOKEZWDTKTOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-14(2)16-8-7-9-17(15(3)4)21(16)24-20(25)12-13-27-22-23-18-10-5-6-11-19(18)26-22/h5-11,14-15H,12-13H2,1-4H3,(H,24,25).
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide has a molecular weight of 382.53 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]propanamide is sourced from PubChem (CID 22633562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).