2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide

C20H20N2O2S — CID 86952826

IUPAC2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C20H20N2O2S/c1-2-3-8-13-21-19(23)16-10-5-4-9-15(16)14-25-20-22-17-11-6-7-12-18(17)24-20/h2-7,9-12H,8,13-14H2,1H3,(H,21,23)/b3-2+
InChIKeyLKWPYVWURRRXLR-NSCUHMNNSA-N
MW352.46 g/mol
LogP4.82
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide (PubChem CID 86952826) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide
PubChem CID86952826
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C20H20N2O2S/c1-2-3-8-13-21-19(23)16-10-5-4-9-15(16)14-25-20-22-17-11-6-7-12-18(17)24-20/h2-7,9-12H,8,13-14H2,1H3,(H,21,23)/b3-2+
InChIKeyLKWPYVWURRRXLR-NSCUHMNNSA-N
XLogP4.82
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide
CID 112792849
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,5-dimethylphenyl)benzamide
CID 26909354
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 39968086
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 32608793
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 26736306
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluoro-2-methylphenyl)benzamide
CID 26239801
methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate
CID 46552556
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,4-difluorophenyl)benzamide
CID 36761186

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide (CID 86952826) is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide is C/C=C/CCNC(=O)c1ccccc1CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide?
The InChIKey is LKWPYVWURRRXLR-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-2-3-8-13-21-19(23)16-10-5-4-9-15(16)14-25-20-22-17-11-6-7-12-18(17)24-20/h2-7,9-12H,8,13-14H2,1H3,(H,21,23)/b3-2+.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide?
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide has a molecular weight of 352.46 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide is sourced from PubChem (CID 86952826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).