N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C17H16N2O3S — CID 767691

IUPACN-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCSc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C17H16N2O3S/c1-23-15-9-5-2-6-12(15)18-16(20)10-11-19-13-7-3-4-8-14(13)22-17(19)21/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyAEHXKTKUNNWFDS-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.35
Rot. Bonds5

About N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 767691) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID767691
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCSc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C17H16N2O3S/c1-23-15-9-5-2-6-12(15)18-16(20)10-11-19-13-7-3-4-8-14(13)22-17(19)21/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyAEHXKTKUNNWFDS-UHFFFAOYSA-N
XLogP3.35
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 825415
3-[6-[4-(2-Methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzothiazol-2-one
CID 118713684
3-[7-[4-(2-Methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one
CID 118713688
N-(2-ethoxyphenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 705124
N-(3-Morpholin-4-yl-propyl)-3-(2-oxo-benzooxazol-3-yl)-propionamide
CID 3163790
N-cyclohexyl-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 3596457
4-(2-oxo-1,3-benzoxazol-3-yl)-N-phenylbutanamide
CID 4822267
3-(3-(2-methylpiperidin-1-yl)-3-oxopropyl)benzo[d]oxazol-2(3H)-one
CID 24892683
N-(2-fluorophenyl)-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 4660574
3-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)benzothiazol-2(3h)-one
CID 118713588
N-(4-Diethylsulfamoyl-phenyl)-2-(2-oxo-benzooxazol-3-yl)-acetamide
CID 648000
N-(2-methoxyphenyl)-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide
CID 752591

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 767691) is N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is CSc1ccccc1NC(=O)CCn1c(=O)oc2ccccc21.
What is the InChIKey of N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is AEHXKTKUNNWFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-23-15-9-5-2-6-12(15)18-16(20)10-11-19-13-7-3-4-8-14(13)22-17(19)21/h2-9H,10-11H2,1H3,(H,18,20).
What are the key properties of N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 328.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 767691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).