3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride

C17H19ClN2OS — CID 67653231

IUPAC3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride
SMILESCl.O=C(C=Cc1ccccc1)NCCCSc1ccncc1
InChIInChI=1S/C17H18N2OS.ClH/c20-17(8-7-15-5-2-1-3-6-15)19-11-4-14-21-16-9-12-18-13-10-16;/h1-3,5-10,12-13H,4,11,14H2,(H,19,20);1H
InChIKeyUBPCOOLXCZSDKX-UHFFFAOYSA-N
MW334.87 g/mol
LogP3.82
Rot. Bonds7

About 3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride

3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride (PubChem CID 67653231) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride
PubChem CID67653231
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride
SMILESCl.O=C(C=Cc1ccccc1)NCCCSc1ccncc1
InChIInChI=1S/C17H18N2OS.ClH/c20-17(8-7-15-5-2-1-3-6-15)19-11-4-14-21-16-9-12-18-13-10-16;/h1-3,5-10,12-13H,4,11,14H2,(H,19,20);1H
InChIKeyUBPCOOLXCZSDKX-UHFFFAOYSA-N
XLogP3.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride 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

(E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide
CID 67739753
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide
CID 26352530
(E)-N-(2-phenoxyethyl)-3-pyridin-4-ylprop-2-enamide
CID 39585351
N-(3-pyridin-4-ylsulfanylpropyl)pyridine-4-carboxamide
CID 67740105
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide
CID 24843657
2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide;hydrochloride
CID 19079137
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
(E)-3-(3-chlorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482873
N-[3-[[dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]silyl]oxy-dimethylsilyl]propyl]-3-phenylprop-2-enamide
CID 76676980
N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide
CID 134002494
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride?
The IUPAC name of 3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride (CID 67653231) is 3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride.
What is the SMILES notation for 3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride?
The canonical SMILES for 3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride is Cl.O=C(C=Cc1ccccc1)NCCCSc1ccncc1.
What is the InChIKey of 3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride?
The InChIKey is UBPCOOLXCZSDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS.ClH/c20-17(8-7-15-5-2-1-3-6-15)19-11-4-14-21-16-9-12-18-13-10-16;/h1-3,5-10,12-13H,4,11,14H2,(H,19,20);1H.
What are the key properties of 3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride?
3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride has a molecular weight of 334.87 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 67653231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).