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

C18H21N5O5S — CID 16819505

IUPAC2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCc1c(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O5S/c1-12-13(6-5-7-14(12)23(26)27)17(25)19-10-15-20-21-18(28-15)29-11-16(24)22-8-3-2-4-9-22/h5-7H,2-4,8-11H2,1H3,(H,19,25)
InChIKeyOMHKGSSDUGMQHT-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.32
Rot. Bonds7

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

2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 16819505) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID16819505
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCc1c(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O5S/c1-12-13(6-5-7-14(12)23(26)27)17(25)19-10-15-20-21-18(28-15)29-11-16(24)22-8-3-2-4-9-22/h5-7H,2-4,8-11H2,1H3,(H,19,25)
InChIKeyOMHKGSSDUGMQHT-UHFFFAOYSA-N
XLogP2.32
TPSA131.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.32
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-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502517
2-methyl-3-nitro-N-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 7502508
4-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205260
3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 5113304
N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205201
1-(azocan-1-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 9345290
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-3-nitrobenzamide
CID 60557221
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 864816
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 4267605
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7342218

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 16819505) is 2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is Cc1c(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is OMHKGSSDUGMQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-12-13(6-5-7-14(12)23(26)27)17(25)19-10-15-20-21-18(28-15)29-11-16(24)22-8-3-2-4-9-22/h5-7H,2-4,8-11H2,1H3,(H,19,25).
What are the key properties of 2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 419.46 g/mol, XLogP of 2.32, 7 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-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 16819505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).