2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide

C18H23N5O4S — CID 7502517

IUPAC2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCc1c(C(=O)NCc2nnc(SCCN3CCCCC3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O4S/c1-13-14(6-5-7-15(13)23(25)26)17(24)19-12-16-20-21-18(27-16)28-11-10-22-8-3-2-4-9-22/h5-7H,2-4,8-12H2,1H3,(H,19,24)
InChIKeyMBVONTSLYPHTQJ-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.79
Rot. Bonds8

About 2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide

2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 7502517) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID7502517
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCc1c(C(=O)NCc2nnc(SCCN3CCCCC3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O4S/c1-13-14(6-5-7-15(13)23(25)26)17(24)19-12-16-20-21-18(27-16)28-11-10-22-8-3-2-4-9-22/h5-7H,2-4,8-12H2,1H3,(H,19,24)
InChIKeyMBVONTSLYPHTQJ-UHFFFAOYSA-N
XLogP2.79
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 16819505
2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 7502508
2,6-difluoro-N-[[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502463
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-3-nitrobenzamide
CID 60557221
2-amino-3-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 115677714
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[(2-chlorocyclopentyl)methyl]-2-methyl-3-nitrobenzamide
CID 114303186
2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119391123
2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 75880230
N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide
CID 46466364
2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide
CID 43067029

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 7502517) is 2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide is Cc1c(C(=O)NCc2nnc(SCCN3CCCCC3)o2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is MBVONTSLYPHTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-13-14(6-5-7-15(13)23(25)26)17(24)19-12-16-20-21-18(27-16)28-11-10-22-8-3-2-4-9-22/h5-7H,2-4,8-12H2,1H3,(H,19,24).
What are the key properties of 2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 405.48 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 7502517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).