(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide

C17H13N3O2S — CID 7464873

IUPAC(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide
SMILESC[C@@H](Sc1nc2ccccc2o1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H13N3O2S/c1-11(16(21)19-13-8-6-12(10-18)7-9-13)23-17-20-14-4-2-3-5-15(14)22-17/h2-9,11H,1H3,(H,19,21)/t11-/m1/s1
InChIKeyNPFPLIZFSZUTAH-LLVKDONJSA-N
MW323.38 g/mol
LogP3.82
Rot. Bonds4

About (2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide

(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide (PubChem CID 7464873) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is (2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide
PubChem CID7464873
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide
SMILESC[C@@H](Sc1nc2ccccc2o1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H13N3O2S/c1-11(16(21)19-13-8-6-12(10-18)7-9-13)23-17-20-14-4-2-3-5-15(14)22-17/h2-9,11H,1H3,(H,19,21)/t11-/m1/s1
InChIKeyNPFPLIZFSZUTAH-LLVKDONJSA-N
XLogP3.82
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 23914569
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide
CID 46619454
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylpropanamide
CID 7464840
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7756516
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-sulfamoylphenyl)propanamide
CID 46620208
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenylphenyl)propanamide
CID 18075869
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7756270
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23886481
(2S)-N-(4-cyanophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 40616881

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide?
The IUPAC name of (2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide (CID 7464873) is (2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide.
What is the SMILES notation for (2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide?
The canonical SMILES for (2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide is C[C@@H](Sc1nc2ccccc2o1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of (2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide?
The InChIKey is NPFPLIZFSZUTAH-LLVKDONJSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-11(16(21)19-13-8-6-12(10-18)7-9-13)23-17-20-14-4-2-3-5-15(14)22-17/h2-9,11H,1H3,(H,19,21)/t11-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide?
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide has a molecular weight of 323.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide is sourced from PubChem (CID 7464873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).