N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide

C21H30N6O3 — CID 50827958

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCN1CCN(CCCNC(=O)c2nc(-c3ccc(N4CCOCC4)cc3)no2)CC1
InChIInChI=1S/C21H30N6O3/c1-25-9-11-26(12-10-25)8-2-7-22-20(28)21-23-19(24-30-21)17-3-5-18(6-4-17)27-13-15-29-16-14-27/h3-6H,2,7-16H2,1H3,(H,22,28)
InChIKeyXFOXVDPZYDJZQR-UHFFFAOYSA-N
MW414.51 g/mol
LogP0.94
Rot. Bonds7

About N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide

N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50827958) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID50827958
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCN1CCN(CCCNC(=O)c2nc(-c3ccc(N4CCOCC4)cc3)no2)CC1
InChIInChI=1S/C21H30N6O3/c1-25-9-11-26(12-10-25)8-2-7-22-20(28)21-23-19(24-30-21)17-3-5-18(6-4-17)27-13-15-29-16-14-27/h3-6H,2,7-16H2,1H3,(H,22,28)
InChIKeyXFOXVDPZYDJZQR-UHFFFAOYSA-N
XLogP0.94
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-methylpiperidin-1-yl)phenyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827807
N-propyl-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827969
N-(2-methoxyethyl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50828031
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 6625714
3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 154784421
3-(3,7-dimethyl-1-benzofuran-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 53104918
3-(4-fluorophenyl)-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 42581866
3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827856
N-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205331
6-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylpropyl)pyridine-2-carboxamide
CID 84574058
N-(3-morpholin-4-ylpropyl)-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 75489084
4-morpholin-4-yl-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 126577349

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide (CID 50827958) is N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide is CN1CCN(CCCNC(=O)c2nc(-c3ccc(N4CCOCC4)cc3)no2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XFOXVDPZYDJZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-25-9-11-26(12-10-25)8-2-7-22-20(28)21-23-19(24-30-21)17-3-5-18(6-4-17)27-13-15-29-16-14-27/h3-6H,2,7-16H2,1H3,(H,22,28).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50827958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).