2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride

C16H22Cl2N2O2S — CID 120601826

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride
SMILESCC1CC(NC(=O)CSCC(=O)c2ccc(Cl)cc2)CCN1.Cl
InChIInChI=1S/C16H21ClN2O2S.ClH/c1-11-8-14(6-7-18-11)19-16(21)10-22-9-15(20)12-2-4-13(17)5-3-12;/h2-5,11,14,18H,6-10H2,1H3,(H,19,21);1H
InChIKeyNDBOFULYELCVTD-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.93
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride (PubChem CID 120601826) has the molecular formula C16H22Cl2N2O2S and a molecular weight of 377.34 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride
PubChem CID120601826
Molecular FormulaC16H22Cl2N2O2S
Molecular Weight377.34 g/mol
Exact Mass376.08
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride
SMILESCC1CC(NC(=O)CSCC(=O)c2ccc(Cl)cc2)CCN1.Cl
InChIInChI=1S/C16H21ClN2O2S.ClH/c1-11-8-14(6-7-18-11)19-16(21)10-22-9-15(20)12-2-4-13(17)5-3-12;/h2-5,11,14,18H,6-10H2,1H3,(H,19,21);1H
InChIKeyNDBOFULYELCVTD-UHFFFAOYSA-N
XLogP2.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride (CID 120601826) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride is CC1CC(NC(=O)CSCC(=O)c2ccc(Cl)cc2)CCN1.Cl.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride?
The InChIKey is NDBOFULYELCVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2S.ClH/c1-11-8-14(6-7-18-11)19-16(21)10-22-9-15(20)12-2-4-13(17)5-3-12;/h2-5,11,14,18H,6-10H2,1H3,(H,19,21);1H.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride has a molecular weight of 377.34 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 120601826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).