N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide

C21H16N2O2S — CID 7565162

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide
SMILESCSc1cccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)c1
InChIInChI=1S/C21H16N2O2S/c1-26-17-9-5-6-14(13-17)20(24)22-16-8-4-7-15(12-16)21-23-18-10-2-3-11-19(18)25-21/h2-13H,1H3,(H,22,24)
InChIKeyDTIFMAIGSMAIMS-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.47
Rot. Bonds4

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide

N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide (PubChem CID 7565162) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide
PubChem CID7565162
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide
SMILESCSc1cccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)c1
InChIInChI=1S/C21H16N2O2S/c1-26-17-9-5-6-14(13-17)20(24)22-16-8-4-7-15(12-16)21-23-18-10-2-3-11-19(18)25-21/h2-13H,1H3,(H,22,24)
InChIKeyDTIFMAIGSMAIMS-UHFFFAOYSA-N
XLogP5.47
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfonylbenzamide
CID 7565654
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-ethylsulfanylbenzamide
CID 7579240
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-chlorobenzamide
CID 3968196
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylsulfonylbenzamide
CID 41148596
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 869599
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3125064
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 953822
N-[3-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-3-propan-2-yloxybenzamide
CID 29139232
N-[3-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-4-phenylbenzamide
CID 29130005
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-fluorobenzamide
CID 1363898
N-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-chlorobenzamide
CID 50811080

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide (CID 7565162) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide is CSc1cccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)c1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide?
The InChIKey is DTIFMAIGSMAIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-26-17-9-5-6-14(13-17)20(24)22-16-8-4-7-15(12-16)21-23-18-10-2-3-11-19(18)25-21/h2-13H,1H3,(H,22,24).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide has a molecular weight of 360.44 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methylsulfanylbenzamide is sourced from PubChem (CID 7565162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).