N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide

C17H16N4O4S — CID 4832224

IUPACN-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide
SMILESCOc1ccccc1NC(=O)Cc1noc(CSc2cccc[n+]2[O-])n1
InChIInChI=1S/C17H16N4O4S/c1-24-13-7-3-2-6-12(13)18-15(22)10-14-19-16(25-20-14)11-26-17-8-4-5-9-21(17)23/h2-9H,10-11H2,1H3,(H,18,22)
InChIKeyHDQVIFJNBZDFFL-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.19
Rot. Bonds7

About N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide

N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide (PubChem CID 4832224) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide
PubChem CID4832224
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC NameN-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide
SMILESCOc1ccccc1NC(=O)Cc1noc(CSc2cccc[n+]2[O-])n1
InChIInChI=1S/C17H16N4O4S/c1-24-13-7-3-2-6-12(13)18-15(22)10-14-19-16(25-20-14)11-26-17-8-4-5-9-21(17)23/h2-9H,10-11H2,1H3,(H,18,22)
InChIKeyHDQVIFJNBZDFFL-UHFFFAOYSA-N
XLogP2.19
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-((4-Ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 662834
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 662828
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-pyridin-2-ylacetamide
CID 1253189
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2562806
2-(2-(3-(2-methoxyphenyl)ureido)thiazol-4-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 18567649
2-((4-Ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 1207096
2-((4-Ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 1891482
2-((4-Ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 2194511
2-((4-amino-5-(phenylsulfonyl)pyrimidin-2-yl)thio)-N-(2-methoxyphenyl)acetamide
CID 16832895
N-(5-chloro-2-methoxyphenyl)-2-((4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl)thio)acetamide
CID 49665175
2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 2608505
2-[5-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 27171771

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide (CID 4832224) is N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide is COc1ccccc1NC(=O)Cc1noc(CSc2cccc[n+]2[O-])n1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide?
The InChIKey is HDQVIFJNBZDFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-24-13-7-3-2-6-12(13)18-15(22)10-14-19-16(25-20-14)11-26-17-8-4-5-9-21(17)23/h2-9H,10-11H2,1H3,(H,18,22).
What are the key properties of N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide?
N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide has a molecular weight of 372.41 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 4832224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).