N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide

C21H28N6O2 — CID 22235795

IUPACN-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide
SMILESCC(C)CC(Nc1conc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIInChI=1S/C21H28N6O2/c1-15(2)13-18(21(28)24-8-7-22)25-19-14-29-26-20(19)16-3-5-17(6-4-16)27-11-9-23-10-12-27/h3-6,14-15,18,23,25H,8-13H2,1-2H3,(H,24,28)
InChIKeyQJJOJGFYOYHRKE-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.22
Rot. Bonds8

About N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide

N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide (PubChem CID 22235795) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide
PubChem CID22235795
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC NameN-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide
SMILESCC(C)CC(Nc1conc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIInChI=1S/C21H28N6O2/c1-15(2)13-18(21(28)24-8-7-22)25-19-14-29-26-20(19)16-3-5-17(6-4-16)27-11-9-23-10-12-27/h3-6,14-15,18,23,25H,8-13H2,1-2H3,(H,24,28)
InChIKeyQJJOJGFYOYHRKE-UHFFFAOYSA-N
XLogP2.22
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide
CID 22235772
(2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide
CID 86594566
N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide
CID 22235768
(2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide
CID 87715825
(2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide
CID 87715416
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethoxy]pentanamide
CID 10028453
N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
CID 10223921
(2S)-2-[(1-cyanocyclopropyl)-[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]-4-methylpentanamide
CID 69151706
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715780
(2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87715915
4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid
CID 70093201

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide (CID 22235795) is N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide is CC(C)CC(Nc1conc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide?
The InChIKey is QJJOJGFYOYHRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15(2)13-18(21(28)24-8-7-22)25-19-14-29-26-20(19)16-3-5-17(6-4-16)27-11-9-23-10-12-27/h3-6,14-15,18,23,25H,8-13H2,1-2H3,(H,24,28).
What are the key properties of N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide?
N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide has a molecular weight of 396.50 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide is sourced from PubChem (CID 22235795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).