3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol

C23H29ClN2OS — CID 28361

IUPAC3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol
SMILESOCCCN1CCN(CCCC2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H29ClN2OS/c24-18-8-9-23-21(17-18)19(20-5-1-2-7-22(20)28-23)6-3-10-25-12-14-26(15-13-25)11-4-16-27/h1-2,5,7-9,17,19,27H,3-4,6,10-16H2
InChIKeyVQLAZPRVCPICCQ-UHFFFAOYSA-N
MW417.02 g/mol
LogP4.72
Rot. Bonds7

About 3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol

3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol (PubChem CID 28361) has the molecular formula C23H29ClN2OS and a molecular weight of 417.02 g/mol. Its IUPAC name is 3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol
PubChem CID28361
Molecular FormulaC23H29ClN2OS
Molecular Weight417.02 g/mol
Exact Mass416.17
IUPAC Name3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol
SMILESOCCCN1CCN(CCCC2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H29ClN2OS/c24-18-8-9-23-21(17-18)19(20-5-1-2-7-22(20)28-23)6-3-10-25-12-14-26(15-13-25)11-4-16-27/h1-2,5,7-9,17,19,27H,3-4,6,10-16H2
InChIKeyVQLAZPRVCPICCQ-UHFFFAOYSA-N
XLogP4.72
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.02
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol (CID 28361) is 3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol is OCCCN1CCN(CCCC2c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol?
The InChIKey is VQLAZPRVCPICCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2OS/c24-18-8-9-23-21(17-18)19(20-5-1-2-7-22(20)28-23)6-3-10-25-12-14-26(15-13-25)11-4-16-27/h1-2,5,7-9,17,19,27H,3-4,6,10-16H2.
What are the key properties of 3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol?
3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol has a molecular weight of 417.02 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-chloro-9H-thioxanthen-9-yl)propyl]piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 28361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).