N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C20H30N2O2S — CID 55341849

IUPACN-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C20H30N2O2S/c1-14-6-5-7-17(11-14)19(23)21-18(8-9-25-4)20(24)22-12-15(2)10-16(3)13-22/h5-7,11,15-16,18H,8-10,12-13H2,1-4H3,(H,21,23)
InChIKeyJJQMWDKESYYZHJ-UHFFFAOYSA-N
MW362.54 g/mol
LogP3.35
Rot. Bonds6

About N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 55341849) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID55341849
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC NameN-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C20H30N2O2S/c1-14-6-5-7-17(11-14)19(23)21-18(8-9-25-4)20(24)22-12-15(2)10-16(3)13-22/h5-7,11,15-16,18H,8-10,12-13H2,1-4H3,(H,21,23)
InChIKeyJJQMWDKESYYZHJ-UHFFFAOYSA-N
XLogP3.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119373540
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119517457
N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55746092
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134059593
N-[1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 56547236
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 120808674
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55992110
N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55428907
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
N-[(2S)-1-[[(3R)-3-hydroxybutyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 95972038
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 55341849) is N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)N1CC(C)CC(C)C1.
What is the InChIKey of N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is JJQMWDKESYYZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-14-6-5-7-17(11-14)19(23)21-18(8-9-25-4)20(24)22-12-15(2)10-16(3)13-22/h5-7,11,15-16,18H,8-10,12-13H2,1-4H3,(H,21,23).
What are the key properties of N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 362.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 55341849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).