3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione

C15H19N4O3S+ — CID 9193535

IUPAC3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
SMILESCC1CC[NH+](Cn2nc(-c3cccc([N+](=O)[O-])c3)oc2=S)CC1
InChIInChI=1S/C15H18N4O3S/c1-11-5-7-17(8-6-11)10-18-15(23)22-14(16-18)12-3-2-4-13(9-12)19(20)21/h2-4,9,11H,5-8,10H2,1H3/p+1
InChIKeyJKLNZAZWZOFETO-UHFFFAOYSA-O
MW335.41 g/mol
LogP2.05
Rot. Bonds4

About 3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione

3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 9193535) has the molecular formula C15H19N4O3S+ and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
PubChem CID9193535
Molecular FormulaC15H19N4O3S+
Molecular Weight335.41 g/mol
Exact Mass335.12
IUPAC Name3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
SMILESCC1CC[NH+](Cn2nc(-c3cccc([N+](=O)[O-])c3)oc2=S)CC1
InChIInChI=1S/C15H18N4O3S/c1-11-5-7-17(8-6-11)10-18-15(23)22-14(16-18)12-3-2-4-13(9-12)19(20)21/h2-4,9,11H,5-8,10H2,1H3/p+1
InChIKeyJKLNZAZWZOFETO-UHFFFAOYSA-O
XLogP2.05
TPSA78.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[benzyl(methyl)amino]methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
CID 9184525
methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 9242020
5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 6958130
(2,4-dimethoxyphenyl)methyl-methyl-[[5-(3-nitrophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9240848
4-methyl-1-[2-(3-nitrophenoxy)ethyl]piperidin-1-ium
CID 7379553
3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 2878388
4-methyl-1-[2-[2-(3-nitrophenoxy)ethoxy]ethyl]piperidin-1-ium
CID 7394169
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
5-(2-hydroxyphenyl)-3-[(3-nitroanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 3041658
1-cyclopropyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea
CID 9095081
1-cyclopropyl-3-[(1R,2S)-2-methylcyclohexyl]-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thiourea
CID 9095075

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione (CID 9193535) is 3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione is CC1CC[NH+](Cn2nc(-c3cccc([N+](=O)[O-])c3)oc2=S)CC1.
What is the InChIKey of 3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is JKLNZAZWZOFETO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N4O3S/c1-11-5-7-17(8-6-11)10-18-15(23)22-14(16-18)12-3-2-4-13(9-12)19(20)21/h2-4,9,11H,5-8,10H2,1H3/p+1.
What are the key properties of 3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione?
3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 335.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9193535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).