[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C21H29ClN2O4S — CID 5126985

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C21H29ClN2O4S/c1-14-7-6-8-15(2)24(14)19(25)13-28-21(27)18(11-12-29-3)23-20(26)16-9-4-5-10-17(16)22/h4-5,9-10,14-15,18H,6-8,11-13H2,1-3H3,(H,23,26)
InChIKeyIIMPPFQWKNZRMI-UHFFFAOYSA-N
MW440.99 g/mol
LogP3.52
Rot. Bonds8

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 5126985) has the molecular formula C21H29ClN2O4S and a molecular weight of 440.99 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID5126985
Molecular FormulaC21H29ClN2O4S
Molecular Weight440.99 g/mol
Exact Mass440.15
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C21H29ClN2O4S/c1-14-7-6-8-15(2)24(14)19(25)13-28-21(27)18(11-12-29-3)23-20(26)16-9-4-5-10-17(16)22/h4-5,9-10,14-15,18H,6-8,11-13H2,1-3H3,(H,23,26)
InChIKeyIIMPPFQWKNZRMI-UHFFFAOYSA-N
XLogP3.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.99
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322328
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793439
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322430
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 8014028
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906627
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793414
2-chloro-N-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 98596036
N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 5126985) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1C(C)CCCC1C.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is IIMPPFQWKNZRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O4S/c1-14-7-6-8-15(2)24(14)19(25)13-28-21(27)18(11-12-29-3)23-20(26)16-9-4-5-10-17(16)22/h4-5,9-10,14-15,18H,6-8,11-13H2,1-3H3,(H,23,26).
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 440.99 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 5126985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).