10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine

C22H26F3N3S — CID 139567030

IUPAC10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
SMILESCN1CCN(CCCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H26F3N3S/c1-26-12-14-27(15-13-26)10-4-5-11-28-18-6-2-3-7-20(18)29-21-9-8-17(16-19(21)28)22(23,24)25/h2-3,6-9,16H,4-5,10-15H2,1H3
InChIKeyWDTZTWNUHSPIIX-UHFFFAOYSA-N
MW421.53 g/mol
LogP5.34
Rot. Bonds5

About 10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine

10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine (PubChem CID 139567030) has the molecular formula C22H26F3N3S and a molecular weight of 421.53 g/mol. Its IUPAC name is 10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine.

Molecular Properties

Compound Name10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
PubChem CID139567030
Molecular FormulaC22H26F3N3S
Molecular Weight421.53 g/mol
Exact Mass421.18
IUPAC Name10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
SMILESCN1CCN(CCCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C22H26F3N3S/c1-26-12-14-27(15-13-26)10-4-5-11-28-18-6-2-3-7-20(18)29-21-9-8-17(16-19(21)28)22(23,24)25/h2-3,6-9,16H,4-5,10-15H2,1H3
InChIKeyWDTZTWNUHSPIIX-UHFFFAOYSA-N
XLogP5.34
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)phenothiazine
CID 6431810
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 135251829
10-[3-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 24841513
2-chloro-10-[3-(4-propylpiperazin-1-yl)propyl]phenothiazine;methane;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;2-methyl-10-[3-(4-propylpiperazin-1-yl)propyl]phenothiazine
CID 165091740
10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907
N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 25010340
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54603272

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine?
The IUPAC name of 10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine (CID 139567030) is 10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine.
What is the SMILES notation for 10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine?
The canonical SMILES for 10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine is CN1CCN(CCCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine?
The InChIKey is WDTZTWNUHSPIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3S/c1-26-12-14-27(15-13-26)10-4-5-11-28-18-6-2-3-7-20(18)29-21-9-8-17(16-19(21)28)22(23,24)25/h2-3,6-9,16H,4-5,10-15H2,1H3.
What are the key properties of 10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine?
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine has a molecular weight of 421.53 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine is sourced from PubChem (CID 139567030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).