(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride

C20H25ClN2OS — CID 6433141

IUPAC(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride
SMILESCN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C20H24N2OS.ClH/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17;/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23);1H/b14-13+;
InChIKeyLXGJPDKYMJJWRB-IERUDJENSA-N
MW376.95 g/mol
LogP4.80
Rot. Bonds8

About (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride

(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride (PubChem CID 6433141) has the molecular formula C20H25ClN2OS and a molecular weight of 376.95 g/mol. Its IUPAC name is (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride
PubChem CID6433141
Molecular FormulaC20H25ClN2OS
Molecular Weight376.95 g/mol
Exact Mass376.14
IUPAC Name(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride
SMILESCN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1.Cl
InChIInChI=1S/C20H24N2OS.ClH/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17;/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23);1H/b14-13+;
InChIKeyLXGJPDKYMJJWRB-IERUDJENSA-N
XLogP4.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.95
LogP ≤ 54.80
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'}

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Related Compounds

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CID 5475158
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2-Phenyl-1,5-benzothiazepin-4-one
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N-benzyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2802738
N-(2-methylphenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 954269
N-[2-(methylthio)phenyl]-3-phenylpropanamide
CID 971362
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(3-methylphenyl)acetamide
CID 2574382
N-[4-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)phenyl]acetamide
CID 3630500
4-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24686106
3-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24818355

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride (CID 6433141) is (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride is CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1.Cl.
What is the InChIKey of (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride?
The InChIKey is LXGJPDKYMJJWRB-IERUDJENSA-N. The full InChI is InChI=1S/C20H24N2OS.ClH/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17;/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23);1H/b14-13+;.
What are the key properties of (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride?
(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride has a molecular weight of 376.95 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride is sourced from PubChem (CID 6433141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).