N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide

C23H20N2O2S — CID 17297052

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCc1cccc(CSCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
InChIInChI=1S/C23H20N2O2S/c1-16-5-4-6-17(13-16)14-28-15-22(26)24-19-11-9-18(10-12-19)23-25-20-7-2-3-8-21(20)27-23/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyKJSKNAUDTKAOHO-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.68
Rot. Bonds6

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide (PubChem CID 17297052) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
PubChem CID17297052
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCc1cccc(CSCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
InChIInChI=1S/C23H20N2O2S/c1-16-5-4-6-17(13-16)14-28-15-22(26)24-19-11-9-18(10-12-19)23-25-20-7-2-3-8-21(20)27-23/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyKJSKNAUDTKAOHO-UHFFFAOYSA-N
XLogP5.68
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide (CID 17297052) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide is Cc1cccc(CSCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is KJSKNAUDTKAOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-16-5-4-6-17(13-16)14-28-15-22(26)24-19-11-9-18(10-12-19)23-25-20-7-2-3-8-21(20)27-23/h2-13H,14-15H2,1H3,(H,24,26).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 388.49 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 17297052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).