N-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide

C21H24N4O4 — CID 42895330

IUPACN-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(C1CC=CCC1)N(Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CCCC1
InChIInChI=1S/C21H24N4O4/c26-21(16-6-2-1-3-7-16)24(17-8-4-5-9-17)14-19-22-23-20(29-19)15-10-12-18(13-11-15)25(27)28/h1-2,10-13,16-17H,3-9,14H2
InChIKeyGYVVQLWFFVABRU-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.27
Rot. Bonds6

About N-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide

N-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 42895330) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide
PubChem CID42895330
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(C1CC=CCC1)N(Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CCCC1
InChIInChI=1S/C21H24N4O4/c26-21(16-6-2-1-3-7-16)24(17-8-4-5-9-17)14-19-22-23-20(29-19)15-10-12-18(13-11-15)25(27)28/h1-2,10-13,16-17H,3-9,14H2
InChIKeyGYVVQLWFFVABRU-UHFFFAOYSA-N
XLogP4.27
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide (CID 42895330) is N-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide is O=C(C1CC=CCC1)N(Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CCCC1.
What is the InChIKey of N-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is GYVVQLWFFVABRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-21(16-6-2-1-3-7-16)24(17-8-4-5-9-17)14-19-22-23-20(29-19)15-10-12-18(13-11-15)25(27)28/h1-2,10-13,16-17H,3-9,14H2.
What are the key properties of N-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide?
N-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 42895330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).