4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one

C16H23ClN2OS — CID 119560247

IUPAC4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
SMILESCNC1CCN(C(=O)CCCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2OS/c1-18-14-8-10-19(11-9-14)16(20)3-2-12-21-15-6-4-13(17)5-7-15/h4-7,14,18H,2-3,8-12H2,1H3
InChIKeyRODDFIDXFGXXDV-UHFFFAOYSA-N
MW326.89 g/mol
LogP3.42
Rot. Bonds6

About 4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one

4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one (PubChem CID 119560247) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
PubChem CID119560247
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
SMILESCNC1CCN(C(=O)CCCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2OS/c1-18-14-8-10-19(11-9-14)16(20)3-2-12-21-15-6-4-13(17)5-7-15/h4-7,14,18H,2-3,8-12H2,1H3
InChIKeyRODDFIDXFGXXDV-UHFFFAOYSA-N
XLogP3.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488253
N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide
CID 24575407
4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339
4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119644684
4-(4-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119538900
4-(4-chlorophenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 114680023
4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119400537
4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 112762882
2-(4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119563636
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 119662797
N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 34346590
3-(4-chlorophenyl)sulfanyl-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115966123

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one (CID 119560247) is 4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one is CNC1CCN(C(=O)CCCSc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
The InChIKey is RODDFIDXFGXXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS/c1-18-14-8-10-19(11-9-14)16(20)3-2-12-21-15-6-4-13(17)5-7-15/h4-7,14,18H,2-3,8-12H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one has a molecular weight of 326.89 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119560247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).