N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide

C17H21N5O4 — CID 19959265

IUPACN-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide
SMILESCN1CCC(CCNC(=O)c2noc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C17H21N5O4/c1-21-10-7-12(8-11-21)6-9-18-16(23)15-19-17(26-20-15)13-2-4-14(5-3-13)22(24)25/h2-5,12H,6-11H2,1H3,(H,18,23)
InChIKeySCDQZPZHCOIJKL-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.11
Rot. Bonds6

About N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide

N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide (PubChem CID 19959265) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide
PubChem CID19959265
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC NameN-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide
SMILESCN1CCC(CCNC(=O)c2noc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C17H21N5O4/c1-21-10-7-12(8-11-21)6-9-18-16(23)15-19-17(26-20-15)13-2-4-14(5-3-13)22(24)25/h2-5,12H,6-11H2,1H3,(H,18,23)
InChIKeySCDQZPZHCOIJKL-UHFFFAOYSA-N
XLogP2.11
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.11
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-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide
CID 19959136
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-(3-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid
CID 67703794
N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 19959172
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid
CID 67703749
3-[4-(1-benzylpiperidin-4-yl)butyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19959291
4-amino-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide;dihydrochloride
CID 119865905
2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
CID 114516044
3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-2-carboxamide
CID 107519431
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515438
2-amino-5-fluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114514864
2-fluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide
CID 115601906
3,4,5-trifluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 115610737

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide (CID 19959265) is N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide is CN1CCC(CCNC(=O)c2noc(-c3ccc([N+](=O)[O-])cc3)n2)CC1.
What is the InChIKey of N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is SCDQZPZHCOIJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-21-10-7-12(8-11-21)6-9-18-16(23)15-19-17(26-20-15)13-2-4-14(5-3-13)22(24)25/h2-5,12H,6-11H2,1H3,(H,18,23).
What are the key properties of N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide?
N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 359.39 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 19959265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).