1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride

C22H28ClNOS — CID 24842721

IUPAC1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride
SMILESCOc1ccc2c(c1)C(CCCN1CCCCC1)c1ccccc1S2.Cl
InChIInChI=1S/C22H27NOS.ClH/c1-24-17-11-12-22-20(16-17)18(19-8-3-4-10-21(19)25-22)9-7-15-23-13-5-2-6-14-23;/h3-4,8,10-12,16,18H,2,5-7,9,13-15H2,1H3;1H
InChIKeyICYKZHFWGKNCOK-UHFFFAOYSA-N
MW389.99 g/mol
LogP5.98
Rot. Bonds5

About 1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride

1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride (PubChem CID 24842721) has the molecular formula C22H28ClNOS and a molecular weight of 389.99 g/mol. Its IUPAC name is 1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride
PubChem CID24842721
Molecular FormulaC22H28ClNOS
Molecular Weight389.99 g/mol
Exact Mass389.16
IUPAC Name1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride
SMILESCOc1ccc2c(c1)C(CCCN1CCCCC1)c1ccccc1S2.Cl
InChIInChI=1S/C22H27NOS.ClH/c1-24-17-11-12-22-20(16-17)18(19-8-3-4-10-21(19)25-22)9-7-15-23-13-5-2-6-14-23;/h3-4,8,10-12,16,18H,2,5-7,9,13-15H2,1H3;1H
InChIKeyICYKZHFWGKNCOK-UHFFFAOYSA-N
XLogP5.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.99
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride?
The IUPAC name of 1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride (CID 24842721) is 1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride?
The canonical SMILES for 1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride is COc1ccc2c(c1)C(CCCN1CCCCC1)c1ccccc1S2.Cl.
What is the InChIKey of 1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride?
The InChIKey is ICYKZHFWGKNCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOS.ClH/c1-24-17-11-12-22-20(16-17)18(19-8-3-4-10-21(19)25-22)9-7-15-23-13-5-2-6-14-23;/h3-4,8,10-12,16,18H,2,5-7,9,13-15H2,1H3;1H.
What are the key properties of 1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride?
1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride has a molecular weight of 389.99 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxy-9H-thioxanthen-9-yl)propyl]piperidine;hydrochloride is sourced from PubChem (CID 24842721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).