(2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone

C14H18Cl2N2OS — CID 119561393

IUPAC(2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2cc(SC)c(Cl)cc2Cl)CC1
InChIInChI=1S/C14H18Cl2N2OS/c1-17-9-3-5-18(6-4-9)14(19)10-7-13(20-2)12(16)8-11(10)15/h7-9,17H,3-6H2,1-2H3
InChIKeyLLEXHIBLBUMRAG-UHFFFAOYSA-N
MW333.28 g/mol
LogP3.54
Rot. Bonds3

About (2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone

(2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone (PubChem CID 119561393) has the molecular formula C14H18Cl2N2OS and a molecular weight of 333.28 g/mol. Its IUPAC name is (2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
PubChem CID119561393
Molecular FormulaC14H18Cl2N2OS
Molecular Weight333.28 g/mol
Exact Mass332.05
IUPAC Name(2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2cc(SC)c(Cl)cc2Cl)CC1
InChIInChI=1S/C14H18Cl2N2OS/c1-17-9-3-5-18(6-4-9)14(19)10-7-13(20-2)12(16)8-11(10)15/h7-9,17H,3-6H2,1-2H3
InChIKeyLLEXHIBLBUMRAG-UHFFFAOYSA-N
XLogP3.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562535
(3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119378938
1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119415878
(2-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728656
(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952825
(2,5-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413676
N-(2-aminoethyl)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)piperidine-3-carboxamide
CID 119480469
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758
[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119435727
N-[1-(2,5-dichlorobenzoyl)piperidin-4-yl]-2-methylpropanamide
CID 108558507
(4-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728657
(2,4-dichloro-5-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538592

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of (2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone (CID 119561393) is (2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for (2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone is CNC1CCN(C(=O)c2cc(SC)c(Cl)cc2Cl)CC1.
What is the InChIKey of (2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone?
The InChIKey is LLEXHIBLBUMRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2OS/c1-17-9-3-5-18(6-4-9)14(19)10-7-13(20-2)12(16)8-11(10)15/h7-9,17H,3-6H2,1-2H3.
What are the key properties of (2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone?
(2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 333.28 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 119561393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).