N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid

C27H29N5O8 — CID 67703749

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H25N5O4.C4H4O4/c29-22(23-25-21(26-32-23)19-6-8-20(9-7-19)28(30)31)24-13-10-17-11-14-27(15-12-17)16-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,17H,10-16H2,(H,24,29);1-2H,(H,5,6)(H,7,8)
InChIKeySJWNIUUVRIRQSL-UHFFFAOYSA-N
MW551.56 g/mol
LogP3.39
Rot. Bonds10

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid

N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid (PubChem CID 67703749) has the molecular formula C27H29N5O8 and a molecular weight of 551.56 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid
PubChem CID67703749
Molecular FormulaC27H29N5O8
Molecular Weight551.56 g/mol
Exact Mass551.20
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H25N5O4.C4H4O4/c29-22(23-25-21(26-32-23)19-6-8-20(9-7-19)28(30)31)24-13-10-17-11-14-27(15-12-17)16-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,17H,10-16H2,(H,24,29);1-2H,(H,5,6)(H,7,8)
InChIKeySJWNIUUVRIRQSL-UHFFFAOYSA-N
XLogP3.39
TPSA189.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid (CID 67703749) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid is O=C(NCCC1CCN(Cc2ccccc2)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1.O=C(O)C=CC(=O)O.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid?
The InChIKey is SJWNIUUVRIRQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4.C4H4O4/c29-22(23-25-21(26-32-23)19-6-8-20(9-7-19)28(30)31)24-13-10-17-11-14-27(15-12-17)16-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,17H,10-16H2,(H,24,29);1-2H,(H,5,6)(H,7,8).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid has a molecular weight of 551.56 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide;but-2-enedioic acid is sourced from PubChem (CID 67703749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).