3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate

C17H17N3O3S — CID 53293289

IUPAC3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C17H17N3O3S/c1-3-14(24-16-17(22)23-19-20(16)2)15(21)18-13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14H,3H2,1-2H3,(H-,18,19,21,22)
InChIKeyNMHOZGXQIPACRT-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.24
Rot. Bonds5

About 3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate

3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate (PubChem CID 53293289) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
PubChem CID53293289
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate
SMILESCCC(Sc1c([O-])on[n+]1C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C17H17N3O3S/c1-3-14(24-16-17(22)23-19-20(16)2)15(21)18-13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14H,3H2,1-2H3,(H-,18,19,21,22)
InChIKeyNMHOZGXQIPACRT-UHFFFAOYSA-N
XLogP2.24
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293315
4-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293337
4-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293245
3-methyl-4-[1-oxo-1-[2-(trifluoromethoxy)anilino]butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53292989
4-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293327
3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293097
4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293141
4-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53293125
4-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292525
4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53292533
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-naphthalen-1-ylbutanamide
CID 53293166
2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylbutanamide
CID 2891403

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
The IUPAC name of 3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate (CID 53293289) is 3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
The canonical SMILES for 3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate is CCC(Sc1c([O-])on[n+]1C)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
The InChIKey is NMHOZGXQIPACRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-14(24-16-17(22)23-19-20(16)2)15(21)18-13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14H,3H2,1-2H3,(H-,18,19,21,22).
What are the key properties of 3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate?
3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate has a molecular weight of 343.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).