N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide

C20H21N3O3S — CID 91078903

IUPACN-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N(C)C#N)cc1
InChIInChI=1S/C20H21N3O3S/c1-23(14-21)20(25)18(13-27-12-15-6-4-3-5-7-15)22-19(24)16-8-10-17(26-2)11-9-16/h3-11,18H,12-13H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyIVJQHWRKTIRDLQ-SFHVURJKSA-N
MW383.47 g/mol
LogP2.67
Rot. Bonds8

About N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide

N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide (PubChem CID 91078903) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide
PubChem CID91078903
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N(C)C#N)cc1
InChIInChI=1S/C20H21N3O3S/c1-23(14-21)20(25)18(13-27-12-15-6-4-3-5-7-15)22-19(24)16-8-10-17(26-2)11-9-16/h3-11,18H,12-13H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyIVJQHWRKTIRDLQ-SFHVURJKSA-N
XLogP2.67
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.67
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]furan-3-carboxamide
CID 91198202
3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 90719522
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484
N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide
CID 87849968
N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide
CID 14696315
4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 87927250
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 24968270
benzyl (2S)-4-amino-2-[(4-methoxybenzoyl)amino]-4-oxobutanoate
CID 132580689

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide (CID 91078903) is N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N(C)C#N)cc1.
What is the InChIKey of N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide?
The InChIKey is IVJQHWRKTIRDLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-23(14-21)20(25)18(13-27-12-15-6-4-3-5-7-15)22-19(24)16-8-10-17(26-2)11-9-16/h3-11,18H,12-13H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide?
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide has a molecular weight of 383.47 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 91078903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).