(2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide

C20H20N4O2S — CID 87849916

IUPAC(2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide
SMILESN#CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)C=Cc1cccnc1
InChIInChI=1S/C20H20N4O2S/c21-10-12-23-20(26)18(15-27-14-17-5-2-1-3-6-17)24-19(25)9-8-16-7-4-11-22-13-16/h1-9,11,13,18H,12,14-15H2,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyITTXRPJRTFMHBT-SFHVURJKSA-N
MW380.47 g/mol
LogP2.15
Rot. Bonds9

About (2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide

(2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide (PubChem CID 87849916) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide
PubChem CID87849916
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name(2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide
SMILESN#CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)C=Cc1cccnc1
InChIInChI=1S/C20H20N4O2S/c21-10-12-23-20(26)18(15-27-14-17-5-2-1-3-6-17)24-19(25)9-8-16-7-4-11-22-13-16/h1-9,11,13,18H,12,14-15H2,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyITTXRPJRTFMHBT-SFHVURJKSA-N
XLogP2.15
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid
CID 80750784
(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
CID 114004802
(E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 38072631
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780
N-(2-hydroxy-1-phenylethyl)-3-pyridin-3-ylprop-2-enamide
CID 76988075
(E)-N-(1-cyclopentyl-2-phenylethyl)-3-pyridin-3-ylprop-2-enamide
CID 86899439
(E)-N-[(2R)-1-hydroxybutan-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 103919982
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
(E)-N-[(2S)-2-phenoxypropyl]-3-pyridin-3-ylprop-2-enamide
CID 95378350
methyl 2-hydroxy-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoate
CID 103879653
2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
CID 77061172

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide?
The IUPAC name of (2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide (CID 87849916) is (2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide.
What is the SMILES notation for (2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide?
The canonical SMILES for (2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide is N#CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)C=Cc1cccnc1.
What is the InChIKey of (2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide?
The InChIKey is ITTXRPJRTFMHBT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N4O2S/c21-10-12-23-20(26)18(15-27-14-17-5-2-1-3-6-17)24-19(25)9-8-16-7-4-11-22-13-16/h1-9,11,13,18H,12,14-15H2,(H,23,26)(H,24,25)/t18-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide?
(2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide has a molecular weight of 380.47 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-N-(cyanomethyl)-2-(3-pyridin-3-ylprop-2-enoylamino)propanamide is sourced from PubChem (CID 87849916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).