(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide

C21H22N6O3S — CID 50994139

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N
InChIInChI=1S/C21H22N6O3S/c1-13(2)12-16(19(28)23-10-9-22)25-21(29)24-15-7-5-14(6-8-15)18-26-20(30-27-18)17-4-3-11-31-17/h3-8,11,13,16H,10,12H2,1-2H3,(H,23,28)(H2,24,25,29)/t16-/m0/s1
InChIKeyBUKNXMUGAFKJMC-INIZCTEOSA-N
MW438.51 g/mol
LogP3.64
Rot. Bonds8

About (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide (PubChem CID 50994139) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide
PubChem CID50994139
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N
InChIInChI=1S/C21H22N6O3S/c1-13(2)12-16(19(28)23-10-9-22)25-21(29)24-15-7-5-14(6-8-15)18-26-20(30-27-18)17-4-3-11-31-17/h3-8,11,13,16H,10,12H2,1-2H3,(H,23,28)(H2,24,25,29)/t16-/m0/s1
InChIKeyBUKNXMUGAFKJMC-INIZCTEOSA-N
XLogP3.64
TPSA132.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.64
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-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide (CID 50994139) is (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide is CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide?
The InChIKey is BUKNXMUGAFKJMC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-13(2)12-16(19(28)23-10-9-22)25-21(29)24-15-7-5-14(6-8-15)18-26-20(30-27-18)17-4-3-11-31-17/h3-8,11,13,16H,10,12H2,1-2H3,(H,23,28)(H2,24,25,29)/t16-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide has a molecular weight of 438.51 g/mol, XLogP of 3.64, 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-[[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]pentanamide is sourced from PubChem (CID 50994139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).