N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C23H25N7O4 — CID 55513129

IUPACN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H25N7O4/c1-16-22(26-27-29(16)19-8-5-9-20(14-19)30(33)34)23(32)25-18-10-12-28(13-11-18)15-21(31)24-17-6-3-2-4-7-17/h2-9,14,18H,10-13,15H2,1H3,(H,24,31)(H,25,32)
InChIKeyKZYDVWOIAMJGDI-UHFFFAOYSA-N
MW463.50 g/mol
LogP2.32
Rot. Bonds7

About N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55513129) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55513129
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC NameN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H25N7O4/c1-16-22(26-27-29(16)19-8-5-9-20(14-19)30(33)34)23(32)25-18-10-12-28(13-11-18)15-21(31)24-17-6-3-2-4-7-17/h2-9,14,18H,10-13,15H2,1H3,(H,24,31)(H,25,32)
InChIKeyKZYDVWOIAMJGDI-UHFFFAOYSA-N
XLogP2.32
TPSA135.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.32
H-Bond Donors ≤ 52
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

N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide
CID 55515638
5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55846970
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119458149
5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide
CID 55803031
N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 78842312
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2-(dimethylamino)-5-nitrobenzamide
CID 55518296
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide
CID 55953271
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55657669

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55513129) is N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1c(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is KZYDVWOIAMJGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c1-16-22(26-27-29(16)19-8-5-9-20(14-19)30(33)34)23(32)25-18-10-12-28(13-11-18)15-21(31)24-17-6-3-2-4-7-17/h2-9,14,18H,10-13,15H2,1H3,(H,24,31)(H,25,32).
What are the key properties of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55513129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).