2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C18H25ClN2O2S — CID 25162747

IUPAC2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCCC(C)C1
InChIInChI=1S/C18H25ClN2O2S/c1-13-6-5-10-21(12-13)18(23)16(9-11-24-2)20-17(22)14-7-3-4-8-15(14)19/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,20,22)
InChIKeyODDKBCZHCIERQA-UHFFFAOYSA-N
MW368.93 g/mol
LogP3.45
Rot. Bonds6

About 2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 25162747) has the molecular formula C18H25ClN2O2S and a molecular weight of 368.93 g/mol. Its IUPAC name is 2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID25162747
Molecular FormulaC18H25ClN2O2S
Molecular Weight368.93 g/mol
Exact Mass368.13
IUPAC Name2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCCC(C)C1
InChIInChI=1S/C18H25ClN2O2S/c1-13-6-5-10-21(12-13)18(23)16(9-11-24-2)20-17(22)14-7-3-4-8-15(14)19/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,20,22)
InChIKeyODDKBCZHCIERQA-UHFFFAOYSA-N
XLogP3.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 25162747) is 2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)N1CCCC(C)C1.
What is the InChIKey of 2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ODDKBCZHCIERQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2S/c1-13-6-5-10-21(12-13)18(23)16(9-11-24-2)20-17(22)14-7-3-4-8-15(14)19/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,20,22).
What are the key properties of 2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 368.93 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 25162747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).