N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide

C21H21N5O3S — CID 50994140

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N
InChIInChI=1S/C21H21N5O3S/c1-13(2)12-16(20(28)23-10-9-22)24-19(27)15-7-5-14(6-8-15)18-25-21(29-26-18)17-4-3-11-30-17/h3-8,11,13,16H,10,12H2,1-2H3,(H,23,28)(H,24,27)/t16-/m0/s1
InChIKeyFCAAVWUXVKZIMW-INIZCTEOSA-N
MW423.50 g/mol
LogP3.25
Rot. Bonds8

About N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 50994140) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID50994140
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N
InChIInChI=1S/C21H21N5O3S/c1-13(2)12-16(20(28)23-10-9-22)24-19(27)15-7-5-14(6-8-15)18-25-21(29-26-18)17-4-3-11-30-17/h3-8,11,13,16H,10,12H2,1-2H3,(H,23,28)(H,24,27)/t16-/m0/s1
InChIKeyFCAAVWUXVKZIMW-INIZCTEOSA-N
XLogP3.25
TPSA120.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
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 N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide (CID 50994140) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide is CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
The InChIKey is FCAAVWUXVKZIMW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-13(2)12-16(20(28)23-10-9-22)24-19(27)15-7-5-14(6-8-15)18-25-21(29-26-18)17-4-3-11-30-17/h3-8,11,13,16H,10,12H2,1-2H3,(H,23,28)(H,24,27)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 423.50 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 50994140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).