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

C24H27N5O5 — CID 19959136

IUPACN-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide
SMILESCOc1cccc(CN2CCC(CCNC(=O)c3noc(-c4ccc([N+](=O)[O-])cc4)n3)CC2)c1
InChIInChI=1S/C24H27N5O5/c1-33-21-4-2-3-18(15-21)16-28-13-10-17(11-14-28)9-12-25-23(30)22-26-24(34-27-22)19-5-7-20(8-6-19)29(31)32/h2-8,15,17H,9-14,16H2,1H3,(H,25,30)
InChIKeyGTUBFURIUKBJCZ-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.69
Rot. Bonds9

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

N-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide (PubChem CID 19959136) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide
PubChem CID19959136
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC NameN-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide
SMILESCOc1cccc(CN2CCC(CCNC(=O)c3noc(-c4ccc([N+](=O)[O-])cc4)n3)CC2)c1
InChIInChI=1S/C24H27N5O5/c1-33-21-4-2-3-18(15-21)16-28-13-10-17(11-14-28)9-12-25-23(30)22-26-24(34-27-22)19-5-7-20(8-6-19)29(31)32/h2-8,15,17H,9-14,16H2,1H3,(H,25,30)
InChIKeyGTUBFURIUKBJCZ-UHFFFAOYSA-N
XLogP3.69
TPSA123.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.69
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

N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide
CID 19959265
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-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid
CID 67703873
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
N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 19959172
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 155730830
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085
4-methoxy-N-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 139726509
N-[(1-benzylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 16895714

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide (CID 19959136) is N-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide is COc1cccc(CN2CCC(CCNC(=O)c3noc(-c4ccc([N+](=O)[O-])cc4)n3)CC2)c1.
What is the InChIKey of N-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is GTUBFURIUKBJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-33-21-4-2-3-18(15-21)16-28-13-10-17(11-14-28)9-12-25-23(30)22-26-24(34-27-22)19-5-7-20(8-6-19)29(31)32/h2-8,15,17H,9-14,16H2,1H3,(H,25,30).
What are the key properties of N-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide?
N-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-(4-nitrophenyl)-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 19959136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).