(3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride

C13H17Cl3N2OS — CID 119378938

IUPAC(3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
SMILESCSc1cc(C(=O)N2CCCC(N)C2)c(Cl)cc1Cl.Cl
InChIInChI=1S/C13H16Cl2N2OS.ClH/c1-19-12-5-9(10(14)6-11(12)15)13(18)17-4-2-3-8(16)7-17;/h5-6,8H,2-4,7,16H2,1H3;1H
InChIKeyOOQFTZVWIFTZNY-UHFFFAOYSA-N
MW355.72 g/mol
LogP3.70
Rot. Bonds2

About (3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride

(3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride (PubChem CID 119378938) has the molecular formula C13H17Cl3N2OS and a molecular weight of 355.72 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
PubChem CID119378938
Molecular FormulaC13H17Cl3N2OS
Molecular Weight355.72 g/mol
Exact Mass354.01
IUPAC Name(3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
SMILESCSc1cc(C(=O)N2CCCC(N)C2)c(Cl)cc1Cl.Cl
InChIInChI=1S/C13H16Cl2N2OS.ClH/c1-19-12-5-9(10(14)6-11(12)15)13(18)17-4-2-3-8(16)7-17;/h5-6,8H,2-4,7,16H2,1H3;1H
InChIKeyOOQFTZVWIFTZNY-UHFFFAOYSA-N
XLogP3.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.72
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119380155
(3-aminopiperidin-1-yl)-(2-chloro-4-iodophenyl)methanone;hydrochloride
CID 119378772
1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119415878
(3-aminopiperidin-1-yl)-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 119380739
N-(2-aminoethyl)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)piperidine-3-carboxamide
CID 119480469
(2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561393
(3-aminopiperidin-1-yl)-(2-methyl-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119379154
(3-aminopiperidin-1-yl)-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119377764
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331
[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119435727
[(3R)-3-aminopiperidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 102978397
(4-amino-5-chloro-2-methoxyphenyl)-(3-aminopiperidin-1-yl)methanone
CID 122080175

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The IUPAC name of (3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride (CID 119378938) is (3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride.
What is the SMILES notation for (3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The canonical SMILES for (3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride is CSc1cc(C(=O)N2CCCC(N)C2)c(Cl)cc1Cl.Cl.
What is the InChIKey of (3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride?
The InChIKey is OOQFTZVWIFTZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2OS.ClH/c1-19-12-5-9(10(14)6-11(12)15)13(18)17-4-2-3-8(16)7-17;/h5-6,8H,2-4,7,16H2,1H3;1H.
What are the key properties of (3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride?
(3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride has a molecular weight of 355.72 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119378938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).