4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride

C23H30ClNOS — CID 3053250

IUPAC4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride
SMILESCC(C)(C)C1(O)CCN(CC2c3ccccc3Sc3ccccc32)CC1.Cl
InChIInChI=1S/C23H29NOS.ClH/c1-22(2,3)23(25)12-14-24(15-13-23)16-19-17-8-4-6-10-20(17)26-21-11-7-5-9-18(19)21;/h4-11,19,25H,12-16H2,1-3H3;1H
InChIKeyKAGKKRMCWJPJMM-UHFFFAOYSA-N
MW404.02 g/mol
LogP5.58
Rot. Bonds2

About 4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride

4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride (PubChem CID 3053250) has the molecular formula C23H30ClNOS and a molecular weight of 404.02 g/mol. Its IUPAC name is 4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride
PubChem CID3053250
Molecular FormulaC23H30ClNOS
Molecular Weight404.02 g/mol
Exact Mass403.17
IUPAC Name4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride
SMILESCC(C)(C)C1(O)CCN(CC2c3ccccc3Sc3ccccc32)CC1.Cl
InChIInChI=1S/C23H29NOS.ClH/c1-22(2,3)23(25)12-14-24(15-13-23)16-19-17-8-4-6-10-20(17)26-21-11-7-5-9-18(19)21;/h4-11,19,25H,12-16H2,1-3H3;1H
InChIKeyKAGKKRMCWJPJMM-UHFFFAOYSA-N
XLogP5.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.02
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride?
The IUPAC name of 4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride (CID 3053250) is 4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride.
What is the SMILES notation for 4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride?
The canonical SMILES for 4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride is CC(C)(C)C1(O)CCN(CC2c3ccccc3Sc3ccccc32)CC1.Cl.
What is the InChIKey of 4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride?
The InChIKey is KAGKKRMCWJPJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NOS.ClH/c1-22(2,3)23(25)12-14-24(15-13-23)16-19-17-8-4-6-10-20(17)26-21-11-7-5-9-18(19)21;/h4-11,19,25H,12-16H2,1-3H3;1H.
What are the key properties of 4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride?
4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride has a molecular weight of 404.02 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(9H-thioxanthen-9-ylmethyl)piperidin-4-ol;hydrochloride is sourced from PubChem (CID 3053250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).