N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen

C25H40N4O2S — CID 143404377

IUPACN-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen
SMILESCCSc1ccc(C(=O)NC2CCN(CC(=O)N3CCN(C4CCCCC4)CC3)C2)cc1.[H][H]
InChIInChI=1S/C25H38N4O2S.H2/c1-2-32-23-10-8-20(9-11-23)25(31)26-21-12-13-27(18-21)19-24(30)29-16-14-28(15-17-29)22-6-4-3-5-7-22;/h8-11,21-22H,2-7,12-19H2,1H3,(H,26,31);1H
InChIKeyVFRUEZLTJIEYMU-UHFFFAOYSA-N
MW460.69 g/mol
LogP3.33
Rot. Bonds7

About N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen

N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen (PubChem CID 143404377) has the molecular formula C25H40N4O2S and a molecular weight of 460.69 g/mol. Its IUPAC name is N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen.

Molecular Properties

Compound NameN-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen
PubChem CID143404377
Molecular FormulaC25H40N4O2S
Molecular Weight460.69 g/mol
Exact Mass460.29
IUPAC NameN-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen
SMILESCCSc1ccc(C(=O)NC2CCN(CC(=O)N3CCN(C4CCCCC4)CC3)C2)cc1.[H][H]
InChIInChI=1S/C25H38N4O2S.H2/c1-2-32-23-10-8-20(9-11-23)25(31)26-21-12-13-27(18-21)19-24(30)29-16-14-28(15-17-29)22-6-4-3-5-7-22;/h8-11,21-22H,2-7,12-19H2,1H3,(H,26,31);1H
InChIKeyVFRUEZLTJIEYMU-UHFFFAOYSA-N
XLogP3.33
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.69
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide
CID 57443212
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-ethylsulfanylbenzoyl)piperazin-1-yl]ethanone
CID 57442752
1-(4-acetylphenyl)-4-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
CID 143404316
N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]cycloheptanecarboxamide
CID 57443202
2-(4-cyclohexylpiperazin-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 134483239
1-(4-acetylphenyl)-4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
CID 57442579
N-[1-[2-[4-(2-methylcyclobutyl)piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide
CID 143404085
N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-cyclohexylacetamide
CID 57443186
1-(4-cyclopentylpiperazin-1-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 57442352
4-[2-[(3R)-1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-2-hydroxyhydrazinyl]phenolate
CID 163481025
N-[1-[2-(azepan-1-yl)-2-oxoethyl]piperidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 171993873
1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone
CID 171993085

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen?
The IUPAC name of N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen (CID 143404377) is N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen.
What is the SMILES notation for N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen?
The canonical SMILES for N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen is CCSc1ccc(C(=O)NC2CCN(CC(=O)N3CCN(C4CCCCC4)CC3)C2)cc1.[H][H].
What is the InChIKey of N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen?
The InChIKey is VFRUEZLTJIEYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2S.H2/c1-2-32-23-10-8-20(9-11-23)25(31)26-21-12-13-27(18-21)19-24(30)29-16-14-28(15-17-29)22-6-4-3-5-7-22;/h8-11,21-22H,2-7,12-19H2,1H3,(H,26,31);1H.
What are the key properties of N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen?
N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen has a molecular weight of 460.69 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen is sourced from PubChem (CID 143404377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).