2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine

C22H27FN2S — CID 135251826

IUPAC2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine
SMILESCC1CCN(CCCCN2c3ccccc3Sc3ccc(F)cc32)CC1
InChIInChI=1S/C22H27FN2S/c1-17-10-14-24(15-11-17)12-4-5-13-25-19-6-2-3-7-21(19)26-22-9-8-18(23)16-20(22)25/h2-3,6-9,16-17H,4-5,10-15H2,1H3
InChIKeyMYJJYWZYYKNTRK-UHFFFAOYSA-N
MW370.54 g/mol
LogP5.94
Rot. Bonds5

About 2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine

2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine (PubChem CID 135251826) has the molecular formula C22H27FN2S and a molecular weight of 370.54 g/mol. Its IUPAC name is 2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine.

Molecular Properties

Compound Name2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine
PubChem CID135251826
Molecular FormulaC22H27FN2S
Molecular Weight370.54 g/mol
Exact Mass370.19
IUPAC Name2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine
SMILESCC1CCN(CCCCN2c3ccccc3Sc3ccc(F)cc32)CC1
InChIInChI=1S/C22H27FN2S/c1-17-10-14-24(15-11-17)12-4-5-13-25-19-6-2-3-7-21(19)26-22-9-8-18(23)16-20(22)25/h2-3,6-9,16-17H,4-5,10-15H2,1H3
InChIKeyMYJJYWZYYKNTRK-UHFFFAOYSA-N
XLogP5.94
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251866
2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine
CID 135251836
2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251804
1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 144985783
1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
CID 50852383
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
4-[1-[4-(2-methylphenothiazin-10-yl)butyl]piperidin-4-yl]morpholine
CID 135264183
10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine
CID 57034307
2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
CID 135251810
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
CID 67474879

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine?
The IUPAC name of 2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine (CID 135251826) is 2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine.
What is the SMILES notation for 2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine?
The canonical SMILES for 2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine is CC1CCN(CCCCN2c3ccccc3Sc3ccc(F)cc32)CC1.
What is the InChIKey of 2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine?
The InChIKey is MYJJYWZYYKNTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2S/c1-17-10-14-24(15-11-17)12-4-5-13-25-19-6-2-3-7-21(19)26-22-9-8-18(23)16-20(22)25/h2-3,6-9,16-17H,4-5,10-15H2,1H3.
What are the key properties of 2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine?
2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine has a molecular weight of 370.54 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine is sourced from PubChem (CID 135251826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).