2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone

C15H19ClN2O2S — CID 119374206

IUPAC2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone
SMILESNC1CCN(C(=O)CSCC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O2S/c16-12-3-1-11(2-4-12)14(19)9-21-10-15(20)18-7-5-13(17)6-8-18/h1-4,13H,5-10,17H2
InChIKeyMXBLXPLXPXWJGA-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.21
Rot. Bonds5

About 2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone

2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone (PubChem CID 119374206) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone
PubChem CID119374206
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone
SMILESNC1CCN(C(=O)CSCC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O2S/c16-12-3-1-11(2-4-12)14(19)9-21-10-15(20)18-7-5-13(17)6-8-18/h1-4,13H,5-10,17H2
InChIKeyMXBLXPLXPXWJGA-UHFFFAOYSA-N
XLogP2.21
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone
CID 119484620
1-(4-chlorophenyl)-2-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanylethanone
CID 119544121
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone
CID 119622419
1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone
CID 4572688
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350
1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 769766
1-(4-aminopiperidin-1-yl)-3-(4-chlorophenoxy)propan-1-one;hydrochloride
CID 119373511
2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride
CID 119622418
[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-chlorophenyl)phenyl]methanone
CID 175436371
1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119545582
1-(4-aminopiperidin-1-yl)-2-(2-chlorophenyl)sulfanylethanone;hydrochloride
CID 119374934

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone (CID 119374206) is 2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone is NC1CCN(C(=O)CSCC(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone?
The InChIKey is MXBLXPLXPXWJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c16-12-3-1-11(2-4-12)14(19)9-21-10-15(20)18-7-5-13(17)6-8-18/h1-4,13H,5-10,17H2.
What are the key properties of 2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone?
2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone has a molecular weight of 326.85 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 119374206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).