2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide

C19H20N2O4S — CID 51233925

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nc3ccccc3o2)cc1OC
InChIInChI=1S/C19H20N2O4S/c1-12(26-19-21-14-6-4-5-7-15(14)25-19)18(22)20-11-13-8-9-16(23-2)17(10-13)24-3/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyGISJCXQMNXFGJU-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.64
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 51233925) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID51233925
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nc3ccccc3o2)cc1OC
InChIInChI=1S/C19H20N2O4S/c1-12(26-19-21-14-6-4-5-7-15(14)25-19)18(22)20-11-13-8-9-16(23-2)17(10-13)24-3/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyGISJCXQMNXFGJU-UHFFFAOYSA-N
XLogP3.64
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 8883807
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735148
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51189008
5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 1200839
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738901
N-(1,3-benzoxazol-2-ylmethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 110741805
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylpropanamide
CID 7464840
N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-2-amine
CID 60715920
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836106

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 51233925) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)C(C)Sc2nc3ccccc3o2)cc1OC.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is GISJCXQMNXFGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-12(26-19-21-14-6-4-5-7-15(14)25-19)18(22)20-11-13-8-9-16(23-2)17(10-13)24-3/h4-10,12H,11H2,1-3H3,(H,20,22).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 372.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 51233925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).