N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane

C23H29FN4OS — CID 156724132

IUPACN-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane
SMILESCC.CCN(/C(C)=C/NC(=O)CSC(C)c1ccc(F)cc1)c1ccc(C#N)cn1
InChIInChI=1S/C21H23FN4OS.C2H6/c1-4-26(20-10-5-17(11-23)13-24-20)15(2)12-25-21(27)14-28-16(3)18-6-8-19(22)9-7-18;1-2/h5-10,12-13,16H,4,14H2,1-3H3,(H,25,27);1-2H3/b15-12+;
InChIKeyVKOGVRHDXCTDHZ-JRUHLWALSA-N
MW428.58 g/mol
LogP5.42
Rot. Bonds8

About N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane

N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane (PubChem CID 156724132) has the molecular formula C23H29FN4OS and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane.

Molecular Properties

Compound NameN-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane
PubChem CID156724132
Molecular FormulaC23H29FN4OS
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC NameN-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane
SMILESCC.CCN(/C(C)=C/NC(=O)CSC(C)c1ccc(F)cc1)c1ccc(C#N)cn1
InChIInChI=1S/C21H23FN4OS.C2H6/c1-4-26(20-10-5-17(11-23)13-24-20)15(2)12-25-21(27)14-28-16(3)18-6-8-19(22)9-7-18;1-2/h5-10,12-13,16H,4,14H2,1-3H3,(H,25,27);1-2H3/b15-12+;
InChIKeyVKOGVRHDXCTDHZ-JRUHLWALSA-N
XLogP5.42
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-(1-quinolin-5-ylethoxy)acetamide;ethane
CID 156724184
N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(3,5-difluoro-2-methoxy-4-pyridinyl)cyclobutyl]oxyacetamide
CID 156724051
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-propylacetamide
CID 60540976
N-ethenyl-1-[1-(3-fluoro-4-methylphenyl)ethyl]azetidine-3-carboxamide;6-[ethyl(methyl)amino]pyridine-3-carbonitrile
CID 156724368
N-(ethylcarbamoyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylacetamide
CID 94217661
N-(5-cyano-2-pyridinyl)-2-(4-fluorophenyl)-N-methylacetamide
CID 115268063
N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide
CID 55592510
6-[methyl(4-methylpentan-2-yl)amino]pyridine-3-carbonitrile
CID 55028427
3-bromo-N-(5-cyano-2-pyridinyl)-N-ethyl-1,2-dihydropyrazolo[1,5-a]pyridine-5-carboxamide
CID 131970574
N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide
CID 95330227
3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid
CID 54925557
2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 94038397

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane?
The IUPAC name of N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane (CID 156724132) is N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane.
What is the SMILES notation for N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane?
The canonical SMILES for N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane is CC.CCN(/C(C)=C/NC(=O)CSC(C)c1ccc(F)cc1)c1ccc(C#N)cn1.
What is the InChIKey of N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane?
The InChIKey is VKOGVRHDXCTDHZ-JRUHLWALSA-N. The full InChI is InChI=1S/C21H23FN4OS.C2H6/c1-4-26(20-10-5-17(11-23)13-24-20)15(2)12-25-21(27)14-28-16(3)18-6-8-19(22)9-7-18;1-2/h5-10,12-13,16H,4,14H2,1-3H3,(H,25,27);1-2H3/b15-12+;.
What are the key properties of N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane?
N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane has a molecular weight of 428.58 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[(5-cyano-2-pyridinyl)-ethylamino]prop-1-enyl]-2-[1-(4-fluorophenyl)ethylsulfanyl]acetamide;ethane is sourced from PubChem (CID 156724132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).