2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide

C22H22N4O6 — CID 55688847

IUPAC2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide
SMILESCc1ccccc1C(=O)NC1CCN(C(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C22H22N4O6/c1-14-4-2-3-5-17(14)21(28)23-15-8-10-24(11-9-15)20(27)13-25-18-7-6-16(26(30)31)12-19(18)32-22(25)29/h2-7,12,15H,8-11,13H2,1H3,(H,23,28)
InChIKeySONBGBCPRFNABP-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.23
Rot. Bonds5

About 2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide

2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide (PubChem CID 55688847) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide
PubChem CID55688847
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide
SMILESCc1ccccc1C(=O)NC1CCN(C(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C22H22N4O6/c1-14-4-2-3-5-17(14)21(28)23-15-8-10-24(11-9-15)20(27)13-25-18-7-6-16(26(30)31)12-19(18)32-22(25)29/h2-7,12,15H,8-11,13H2,1H3,(H,23,28)
InChIKeySONBGBCPRFNABP-UHFFFAOYSA-N
XLogP2.23
TPSA127.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-cyclopropyl-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 55366968
N-[1-(2-chloro-5-nitrobenzoyl)piperidin-4-yl]-2-methylbenzamide
CID 55688878
4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide
CID 32509991
N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide
CID 47053983
6-nitro-3-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 60529412
N-[(1S,2R)-2-methylcyclohexyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9427764
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 9204572
3-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 41309601
3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one
CID 35353500
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-piperidin-1-ylacetamide
CID 9271920
3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-nitro-1,3-benzoxazol-2-one
CID 55389656
N-(2-methylpropyl)-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 134044678

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide?
The IUPAC name of 2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide (CID 55688847) is 2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide?
The canonical SMILES for 2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide is Cc1ccccc1C(=O)NC1CCN(C(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of 2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide?
The InChIKey is SONBGBCPRFNABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-14-4-2-3-5-17(14)21(28)23-15-8-10-24(11-9-15)20(27)13-25-18-7-6-16(26(30)31)12-19(18)32-22(25)29/h2-7,12,15H,8-11,13H2,1H3,(H,23,28).
What are the key properties of 2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide?
2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide has a molecular weight of 438.44 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 55688847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).