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

C13H17Cl3N2OS — CID 119378980

IUPAC1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)CSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H16Cl2N2OS.ClH/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;1H
InChIKeyNBDMEJFSIUZOFJ-UHFFFAOYSA-N
MW355.72 g/mol
LogP3.46
Rot. Bonds3

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

1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride (PubChem CID 119378980) has the molecular formula C13H17Cl3N2OS and a molecular weight of 355.72 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride
PubChem CID119378980
Molecular FormulaC13H17Cl3N2OS
Molecular Weight355.72 g/mol
Exact Mass354.01
IUPAC Name1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)CSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H16Cl2N2OS.ClH/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;1H
InChIKeyNBDMEJFSIUZOFJ-UHFFFAOYSA-N
XLogP3.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.72
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone
CID 119378981
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
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115875001
1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride
CID 154895459
(2-oxo-2-piperidin-1-ylethyl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 55313686
1-(3-aminopiperidin-1-yl)-4-(3,4-dichlorophenyl)butan-1-one;hydrochloride
CID 119379855

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride (CID 119378980) is 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride is Cl.NC1CCCN(C(=O)CSc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride?
The InChIKey is NBDMEJFSIUZOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2OS.ClH/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;1H.
What are the key properties of 1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride?
1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride has a molecular weight of 355.72 g/mol, XLogP of 3.46, 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;hydrochloride is sourced from PubChem (CID 119378980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).