N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide

C22H22N2O2S — CID 171353123

IUPACN-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide
SMILESCc1onc(-c2ccccc2)c1/C=C/c1ccc(CNC(=O)C(C)S)cc1
InChIInChI=1S/C22H22N2O2S/c1-15-20(21(24-26-15)19-6-4-3-5-7-19)13-12-17-8-10-18(11-9-17)14-23-22(25)16(2)27/h3-13,16,27H,14H2,1-2H3,(H,23,25)/b13-12+
InChIKeyDGOYOCWNRBRVGP-OUKQBFOZSA-N
MW378.50 g/mol
LogP4.75
Rot. Bonds6

About N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide

N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide (PubChem CID 171353123) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide
PubChem CID171353123
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC NameN-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide
SMILESCc1onc(-c2ccccc2)c1/C=C/c1ccc(CNC(=O)C(C)S)cc1
InChIInChI=1S/C22H22N2O2S/c1-15-20(21(24-26-15)19-6-4-3-5-7-19)13-12-17-8-10-18(11-9-17)14-23-22(25)16(2)27/h3-13,16,27H,14H2,1-2H3,(H,23,25)/b13-12+
InChIKeyDGOYOCWNRBRVGP-OUKQBFOZSA-N
XLogP4.75
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide?
The IUPAC name of N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide (CID 171353123) is N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide.
What is the SMILES notation for N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide?
The canonical SMILES for N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide is Cc1onc(-c2ccccc2)c1/C=C/c1ccc(CNC(=O)C(C)S)cc1.
What is the InChIKey of N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide?
The InChIKey is DGOYOCWNRBRVGP-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-20(21(24-26-15)19-6-4-3-5-7-19)13-12-17-8-10-18(11-9-17)14-23-22(25)16(2)27/h3-13,16,27H,14H2,1-2H3,(H,23,25)/b13-12+.
What are the key properties of N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide?
N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide has a molecular weight of 378.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethenyl]phenyl]methyl]-2-sulfanylpropanamide is sourced from PubChem (CID 171353123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).