N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide

C17H16N3O4S+ — CID 53291470

IUPACN-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C17H15N3O4S/c1-23-14-10-6-5-9-13(14)18-15(21)11-25-16-17(22)24-19-20(16)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H-,18,19,21,22)/p+1
InChIKeyMHRJFQHLXQLCJV-UHFFFAOYSA-O
MW358.40 g/mol
LogP1.98
Rot. Bonds6

About N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide

N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide (PubChem CID 53291470) has the molecular formula C17H16N3O4S+ and a molecular weight of 358.40 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
PubChem CID53291470
Molecular FormulaC17H16N3O4S+
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC NameN-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C17H15N3O4S/c1-23-14-10-6-5-9-13(14)18-15(21)11-25-16-17(22)24-19-20(16)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H-,18,19,21,22)/p+1
InChIKeyMHRJFQHLXQLCJV-UHFFFAOYSA-O
XLogP1.98
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 53291380
N-(2-ethoxyphenyl)-2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
CID 53291584
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide
CID 53291728
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
N-(2-ethoxyphenyl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide
CID 4567199
N-(2-methoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135518456
2-(4-tert-butylphenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 7847474
N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53293512
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 1251511
2-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]-2-methylpropanoic acid
CID 82033021
4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291393
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2661368

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide (CID 53291470) is N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide is COc1ccccc1NC(=O)CSc1c(=O)o[nH][n+]1-c1ccccc1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
The InChIKey is MHRJFQHLXQLCJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15N3O4S/c1-23-14-10-6-5-9-13(14)18-15(21)11-25-16-17(22)24-19-20(16)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H-,18,19,21,22)/p+1.
What are the key properties of N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide?
N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide has a molecular weight of 358.40 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53291470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).