(2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide

C22H30N6O2 — CID 86594566

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide
SMILESCc1onc(N[C@@H](CC(C)C)C(=O)NCC#N)c1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C22H30N6O2/c1-15(2)14-19(22(29)25-9-8-23)26-21-20(16(3)30-27-21)17-4-6-18(7-5-17)28-12-10-24-11-13-28/h4-7,15,19,24H,9-14H2,1-3H3,(H,25,29)(H,26,27)/t19-/m0/s1
InChIKeyWHVTXJMLKHTWMC-IBGZPJMESA-N
MW410.52 g/mol
LogP2.53
Rot. Bonds8

About (2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide (PubChem CID 86594566) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide
PubChem CID86594566
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide
SMILESCc1onc(N[C@@H](CC(C)C)C(=O)NCC#N)c1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C22H30N6O2/c1-15(2)14-19(22(29)25-9-8-23)26-21-20(16(3)30-27-21)17-4-6-18(7-5-17)28-12-10-24-11-13-28/h4-7,15,19,24H,9-14H2,1-3H3,(H,25,29)(H,26,27)/t19-/m0/s1
InChIKeyWHVTXJMLKHTWMC-IBGZPJMESA-N
XLogP2.53
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide (CID 86594566) is (2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide is Cc1onc(N[C@@H](CC(C)C)C(=O)NCC#N)c1-c1ccc(N2CCNCC2)cc1.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide?
The InChIKey is WHVTXJMLKHTWMC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N6O2/c1-15(2)14-19(22(29)25-9-8-23)26-21-20(16(3)30-27-21)17-4-6-18(7-5-17)28-12-10-24-11-13-28/h4-7,15,19,24H,9-14H2,1-3H3,(H,25,29)(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide has a molecular weight of 410.52 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide is sourced from PubChem (CID 86594566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).