4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride

C16H24Cl2N2OS — CID 119488253

IUPAC4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)CCCSc2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C16H23ClN2OS.ClH/c1-18-14-4-2-10-19(12-14)16(20)5-3-11-21-15-8-6-13(17)7-9-15;/h6-9,14,18H,2-5,10-12H2,1H3;1H
InChIKeyWFYROBCWVUCPHD-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.84
Rot. Bonds6

About 4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride

4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119488253) has the molecular formula C16H24Cl2N2OS and a molecular weight of 363.35 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID119488253
Molecular FormulaC16H24Cl2N2OS
Molecular Weight363.35 g/mol
Exact Mass362.10
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCNC1CCCN(C(=O)CCCSc2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C16H23ClN2OS.ClH/c1-18-14-4-2-10-19(12-14)16(20)5-3-11-21-15-8-6-13(17)7-9-15;/h6-9,14,18H,2-5,10-12H2,1H3;1H
InChIKeyWFYROBCWVUCPHD-UHFFFAOYSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.84
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-methylpiperidin-1-yl)butan-1-one
CID 112762882
4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560247
3-(4-fluorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119492388
3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119487625
4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339
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
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119644684
4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396263
1-[3-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 119487428
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491620

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride (CID 119488253) is 4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride is CNC1CCCN(C(=O)CCCSc2ccc(Cl)cc2)C1.Cl.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is WFYROBCWVUCPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS.ClH/c1-18-14-4-2-10-19(12-14)16(20)5-3-11-21-15-8-6-13(17)7-9-15;/h6-9,14,18H,2-5,10-12H2,1H3;1H.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride?
4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 363.35 g/mol, XLogP of 3.84, 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-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119488253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).