N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide

C16H19N5O4 — CID 120850141

IUPACN-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide
SMILESNC1(c2noc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)n2)CCCC1
InChIInChI=1S/C16H19N5O4/c17-16(8-1-2-9-16)15-19-13(25-20-15)7-10-18-14(22)11-3-5-12(6-4-11)21(23)24/h3-6H,1-2,7-10,17H2,(H,18,22)
InChIKeyUMEUQDYDKNUDTQ-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.68
Rot. Bonds6

About N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide

N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide (PubChem CID 120850141) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide
PubChem CID120850141
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC NameN-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide
SMILESNC1(c2noc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)n2)CCCC1
InChIInChI=1S/C16H19N5O4/c17-16(8-1-2-9-16)15-19-13(25-20-15)7-10-18-14(22)11-3-5-12(6-4-11)21(23)24/h3-6H,1-2,7-10,17H2,(H,18,22)
InChIKeyUMEUQDYDKNUDTQ-UHFFFAOYSA-N
XLogP1.68
TPSA137.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
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-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxybenzamide
CID 120850243
1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861869
N-[(1-aminocyclohexyl)methyl]-4-nitrobenzamide;hydrochloride
CID 119404019
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120863717
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea;hydrochloride
CID 120853244
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexanecarboxamide
CID 120851636
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
CID 120857146
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 120861177
1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851713
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 120851826
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120855248

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide (CID 120850141) is N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide is NC1(c2noc(CCNC(=O)c3ccc([N+](=O)[O-])cc3)n2)CCCC1.
What is the InChIKey of N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide?
The InChIKey is UMEUQDYDKNUDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c17-16(8-1-2-9-16)15-19-13(25-20-15)7-10-18-14(22)11-3-5-12(6-4-11)21(23)24/h3-6H,1-2,7-10,17H2,(H,18,22).
What are the key properties of N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide?
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide has a molecular weight of 345.36 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 120850141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).