N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C24H27FN4O3S — CID 46432069

IUPACN-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C24H27FN4O3S/c1-32-22-9-4-3-6-17(22)23(30)27-20(10-15-33-2)24(31)29-13-11-28(12-14-29)21-8-5-7-19(25)18(21)16-26/h3-9,20H,10-15H2,1-2H3,(H,27,30)
InChIKeyFDQJUTQGNHSLMI-UHFFFAOYSA-N
MW470.57 g/mol
LogP2.91
Rot. Bonds8

About N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 46432069) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID46432069
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC NameN-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C24H27FN4O3S/c1-32-22-9-4-3-6-17(22)23(30)27-20(10-15-33-2)24(31)29-13-11-28(12-14-29)21-8-5-7-19(25)18(21)16-26/h3-9,20H,10-15H2,1-2H3,(H,27,30)
InChIKeyFDQJUTQGNHSLMI-UHFFFAOYSA-N
XLogP2.91
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
CID 55981451
N-[(2R)-1-[4-(2-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9153018
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982703
tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46511674
2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 33277567
N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46651561
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112759946

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 46432069) is N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)N1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is FDQJUTQGNHSLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-32-22-9-4-3-6-17(22)23(30)27-20(10-15-33-2)24(31)29-13-11-28(12-14-29)21-8-5-7-19(25)18(21)16-26/h3-9,20H,10-15H2,1-2H3,(H,27,30).
What are the key properties of N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 470.57 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 46432069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).