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

C22H23N5O3S — CID 50994141

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCC(C)C[C@@H](C(=O)NCC#N)N(C)C(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIInChI=1S/C22H23N5O3S/c1-14(2)13-17(20(28)24-11-10-23)27(3)22(29)16-8-6-15(7-9-16)19-25-21(30-26-19)18-5-4-12-31-18/h4-9,12,14,17H,11,13H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyYTRUVEXJHJGKRP-KRWDZBQOSA-N
MW437.53 g/mol
LogP3.59
Rot. Bonds8

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

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 50994141) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-N-methyl-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]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID50994141
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCC(C)C[C@@H](C(=O)NCC#N)N(C)C(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIInChI=1S/C22H23N5O3S/c1-14(2)13-17(20(28)24-11-10-23)27(3)22(29)16-8-6-15(7-9-16)19-25-21(30-26-19)18-5-4-12-31-18/h4-9,12,14,17H,11,13H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyYTRUVEXJHJGKRP-KRWDZBQOSA-N
XLogP3.59
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
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]-N-methyl-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]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide (CID 50994141) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-N-methyl-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]-N-methyl-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]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide is CC(C)C[C@@H](C(=O)NCC#N)N(C)C(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
The InChIKey is YTRUVEXJHJGKRP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-14(2)13-17(20(28)24-11-10-23)27(3)22(29)16-8-6-15(7-9-16)19-25-21(30-26-19)18-5-4-12-31-18/h4-9,12,14,17H,11,13H2,1-3H3,(H,24,28)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 437.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 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]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 50994141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).