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

C18H18N4O2S — CID 91596654

IUPACN-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESCN(C#N)C(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccncc1
InChIInChI=1S/C18H18N4O2S/c1-22(13-19)18(24)16(12-25-11-14-5-3-2-4-6-14)21-17(23)15-7-9-20-10-8-15/h2-10,16H,11-12H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyFJNVGVHCBYJEEU-INIZCTEOSA-N
MW354.44 g/mol
LogP2.05
Rot. Bonds7

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

N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 91596654) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide
PubChem CID91596654
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESCN(C#N)C(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccncc1
InChIInChI=1S/C18H18N4O2S/c1-22(13-19)18(24)16(12-25-11-14-5-3-2-4-6-14)21-17(23)15-7-9-20-10-8-15/h2-10,16H,11-12H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyFJNVGVHCBYJEEU-INIZCTEOSA-N
XLogP2.05
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.05
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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Launch Full Analysis

Related Compounds

N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 91078903
3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 90719522
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 91198202
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 91428295
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
N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide
CID 87850233
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
CID 22893090
N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide
CID 58426253
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 18381752
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 91596654) is N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide is CN(C#N)C(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccncc1.
What is the InChIKey of N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide?
The InChIKey is FJNVGVHCBYJEEU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-22(13-19)18(24)16(12-25-11-14-5-3-2-4-6-14)21-17(23)15-7-9-20-10-8-15/h2-10,16H,11-12H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide?
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 2.05, 7 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]pyridine-4-carboxamide is sourced from PubChem (CID 91596654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).