1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone

C13H16Cl2N2OS — CID 119378981

IUPAC1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone
SMILESNC1CCCN(C(=O)CSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H16Cl2N2OS/c14-9-3-4-11(15)12(6-9)19-8-13(18)17-5-1-2-10(16)7-17/h3-4,6,10H,1-2,5,7-8,16H2
InChIKeyKTZXSBOQBKCQNU-UHFFFAOYSA-N
MW319.26 g/mol
LogP3.04
Rot. Bonds3

About 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone

1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone (PubChem CID 119378981) has the molecular formula C13H16Cl2N2OS and a molecular weight of 319.26 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone
PubChem CID119378981
Molecular FormulaC13H16Cl2N2OS
Molecular Weight319.26 g/mol
Exact Mass318.04
IUPAC Name1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone
SMILESNC1CCCN(C(=O)CSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H16Cl2N2OS/c14-9-3-4-11(15)12(6-9)19-8-13(18)17-5-1-2-10(16)7-17/h3-4,6,10H,1-2,5,7-8,16H2
InChIKeyKTZXSBOQBKCQNU-UHFFFAOYSA-N
XLogP3.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride
CID 119378980
1-[2-(2,5-dichlorophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784829
1-(3-aminopiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 119379820
2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029410
1-(3-aminopiperidin-1-yl)-2-(8-chloronaphthalen-1-yl)sulfanylethanone
CID 119377684
methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate
CID 112733616
2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791443
2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115875001
(2-oxo-2-piperidin-1-ylethyl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 55313686
(3R)-3-amino-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide
CID 126422673
1-[(3R)-3-aminopiperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 102978347
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536495

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone (CID 119378981) is 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone is NC1CCCN(C(=O)CSc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone?
The InChIKey is KTZXSBOQBKCQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2OS/c14-9-3-4-11(15)12(6-9)19-8-13(18)17-5-1-2-10(16)7-17/h3-4,6,10H,1-2,5,7-8,16H2.
What are the key properties of 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone?
1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone has a molecular weight of 319.26 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone is sourced from PubChem (CID 119378981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).