N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide

C22H32N4O2S — CID 57443212

IUPACN-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC2CCN(CC(=O)N3CCN(C4CCC4)CC3)C2)cc1
InChIInChI=1S/C22H32N4O2S/c1-29-20-7-5-17(6-8-20)22(28)23-18-9-10-24(15-18)16-21(27)26-13-11-25(12-14-26)19-3-2-4-19/h5-8,18-19H,2-4,9-16H2,1H3,(H,23,28)
InChIKeyANQPDEQTCNICFR-UHFFFAOYSA-N
MW416.59 g/mol
LogP1.91
Rot. Bonds6

About N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide

N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide (PubChem CID 57443212) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide
PubChem CID57443212
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameN-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC2CCN(CC(=O)N3CCN(C4CCC4)CC3)C2)cc1
InChIInChI=1S/C22H32N4O2S/c1-29-20-7-5-17(6-8-20)22(28)23-18-9-10-24(15-18)16-21(27)26-13-11-25(12-14-26)19-3-2-4-19/h5-8,18-19H,2-4,9-16H2,1H3,(H,23,28)
InChIKeyANQPDEQTCNICFR-UHFFFAOYSA-N
XLogP1.91
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-ethylsulfanylbenzamide;molecular hydrogen
CID 143404377
N-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-methylsulfanylbenzamide
CID 26409604
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-ethylsulfanylbenzoyl)piperazin-1-yl]ethanone
CID 57442752
N-cyclohexyl-4-methylsulfanylbenzamide
CID 60645846
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]cycloheptanecarboxamide
CID 57443202
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442402
N-[2-[[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-methylamino]ethyl]-N-ethyl-4-methylsulfanylbenzamide
CID 70827219
N-[4-(methylamino)cyclohexyl]-4-methylsulfanylbenzamide
CID 79217136
1-(4-acetylphenyl)-4-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
CID 143404316
4-methylsulfanyl-N-(1-phenylpiperidin-4-yl)benzamide
CID 86828685

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide (CID 57443212) is N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NC2CCN(CC(=O)N3CCN(C4CCC4)CC3)C2)cc1.
What is the InChIKey of N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide?
The InChIKey is ANQPDEQTCNICFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-29-20-7-5-17(6-8-20)22(28)23-18-9-10-24(15-18)16-21(27)26-13-11-25(12-14-26)19-3-2-4-19/h5-8,18-19H,2-4,9-16H2,1H3,(H,23,28).
What are the key properties of N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide?
N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide has a molecular weight of 416.59 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 57443212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).