3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide

C21H21N3O3S — CID 90719522

IUPAC3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide
SMILESCC(=O)c1cccc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N(C)C#N)c1
InChIInChI=1S/C21H21N3O3S/c1-15(25)17-9-6-10-18(11-17)20(26)23-19(21(27)24(2)14-22)13-28-12-16-7-4-3-5-8-16/h3-11,19H,12-13H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyGXZCHGXGWCDUID-IBGZPJMESA-N
MW395.48 g/mol
LogP2.86
Rot. Bonds8

About 3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide

3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide (PubChem CID 90719522) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide
PubChem CID90719522
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide
SMILESCC(=O)c1cccc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N(C)C#N)c1
InChIInChI=1S/C21H21N3O3S/c1-15(25)17-9-6-10-18(11-17)20(26)23-19(21(27)24(2)14-22)13-28-12-16-7-4-3-5-8-16/h3-11,19H,12-13H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyGXZCHGXGWCDUID-IBGZPJMESA-N
XLogP2.86
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 91596654
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 91428295
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 91078903
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 91198202
N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide
CID 87849968
4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 87927250
3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 87953139
N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide
CID 87850233
3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923426
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052372
(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid
CID 107774427

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide (CID 90719522) is 3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide is CC(=O)c1cccc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N(C)C#N)c1.
What is the InChIKey of 3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is GXZCHGXGWCDUID-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15(25)17-9-6-10-18(11-17)20(26)23-19(21(27)24(2)14-22)13-28-12-16-7-4-3-5-8-16/h3-11,19H,12-13H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of 3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide?
3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 395.48 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 90719522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).