2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide

C22H31ClN4O3S — CID 55376070

IUPAC2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H31ClN4O3S/c1-31-15-8-19(24-21(29)17-6-2-3-7-18(17)23)22(30)27-13-11-25(12-14-27)16-20(28)26-9-4-5-10-26/h2-3,6-7,19H,4-5,8-16H2,1H3,(H,24,29)
InChIKeyDODXIPKSKROYJZ-UHFFFAOYSA-N
MW467.04 g/mol
LogP1.96
Rot. Bonds8

About 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide

2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide (PubChem CID 55376070) has the molecular formula C22H31ClN4O3S and a molecular weight of 467.04 g/mol. Its IUPAC name is 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
PubChem CID55376070
Molecular FormulaC22H31ClN4O3S
Molecular Weight467.04 g/mol
Exact Mass466.18
IUPAC Name2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H31ClN4O3S/c1-31-15-8-19(24-21(29)17-6-2-3-7-18(17)23)22(30)27-13-11-25(12-14-27)16-20(28)26-9-4-5-10-26/h2-3,6-7,19H,4-5,8-16H2,1H3,(H,24,29)
InChIKeyDODXIPKSKROYJZ-UHFFFAOYSA-N
XLogP1.96
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.04
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283
2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 95270236
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46511674
2-chloro-N-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 98596036
2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112759946
2-chloro-N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 30543359
2-bromo-N-[1-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112765466
2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
CID 41268322
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55953683
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55369459
2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001719

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide (CID 55376070) is 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide?
The InChIKey is DODXIPKSKROYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O3S/c1-31-15-8-19(24-21(29)17-6-2-3-7-18(17)23)22(30)27-13-11-25(12-14-27)16-20(28)26-9-4-5-10-26/h2-3,6-7,19H,4-5,8-16H2,1H3,(H,24,29).
What are the key properties of 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide?
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide has a molecular weight of 467.04 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 55376070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).