N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide

C23H18N4O4S — CID 53156209

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ncccc1-c1nc(-c2ccccc2)no1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N4O4S/c28-20(25-12-15-8-9-18-19(11-15)30-14-29-18)13-32-23-17(7-4-10-24-23)22-26-21(27-31-22)16-5-2-1-3-6-16/h1-11H,12-14H2,(H,25,28)
InChIKeyPLXJAWAOAJFMPG-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.94
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 53156209) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID53156209
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ncccc1-c1nc(-c2ccccc2)no1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N4O4S/c28-20(25-12-15-8-9-18-19(11-15)30-14-29-18)13-32-23-17(7-4-10-24-23)22-26-21(27-31-22)16-5-2-1-3-6-16/h1-11H,12-14H2,(H,25,28)
InChIKeyPLXJAWAOAJFMPG-UHFFFAOYSA-N
XLogP3.94
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50764346
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699
3-(1,3-benzodioxol-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 53277941
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3968822
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide
CID 1435027
N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 728900
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 4779906
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501811
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]acetamide
CID 53155597
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17440928
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 50828708
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide
CID 22581685

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide (CID 53156209) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide is O=C(CSc1ncccc1-c1nc(-c2ccccc2)no1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is PLXJAWAOAJFMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c28-20(25-12-15-8-9-18-19(11-15)30-14-29-18)13-32-23-17(7-4-10-24-23)22-26-21(27-31-22)16-5-2-1-3-6-16/h1-11H,12-14H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 446.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 53156209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).