2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine

C28H32N2S2 — CID 135251836

IUPAC2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine
SMILESCSc1ccc2c(c1)N(CCCCN1CCC(c3ccccc3)CC1)c1ccccc1S2
InChIInChI=1S/C28H32N2S2/c1-31-24-13-14-28-26(21-24)30(25-11-5-6-12-27(25)32-28)18-8-7-17-29-19-15-23(16-20-29)22-9-3-2-4-10-22/h2-6,9-14,21,23H,7-8,15-20H2,1H3
InChIKeyIRRJWWXGLDGXTE-UHFFFAOYSA-N
MW460.71 g/mol
LogP7.67
Rot. Bonds7

About 2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine

2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine (PubChem CID 135251836) has the molecular formula C28H32N2S2 and a molecular weight of 460.71 g/mol. Its IUPAC name is 2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine.

Molecular Properties

Compound Name2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine
PubChem CID135251836
Molecular FormulaC28H32N2S2
Molecular Weight460.71 g/mol
Exact Mass460.20
IUPAC Name2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine
SMILESCSc1ccc2c(c1)N(CCCCN1CCC(c3ccccc3)CC1)c1ccccc1S2
InChIInChI=1S/C28H32N2S2/c1-31-24-13-14-28-26(21-24)30(25-11-5-6-12-27(25)32-28)18-8-7-17-29-19-15-23(16-20-29)22-9-3-2-4-10-22/h2-6,9-14,21,23H,7-8,15-20H2,1H3
InChIKeyIRRJWWXGLDGXTE-UHFFFAOYSA-N
XLogP7.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 144985783
2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251866
2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine
CID 135251826
10-[2-(1-methylpiperidin-3-yl)ethyl]-2-methylsulfanylphenothiazine
CID 15725336
bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride
CID 70253179
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
CID 50852383
1-[2-[2-(2-methylsulfanylphenothiazin-10-yl)ethyl]piperidin-1-yl]ethanone
CID 91748186
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251804
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

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine?
The IUPAC name of 2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine (CID 135251836) is 2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine.
What is the SMILES notation for 2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine?
The canonical SMILES for 2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine is CSc1ccc2c(c1)N(CCCCN1CCC(c3ccccc3)CC1)c1ccccc1S2.
What is the InChIKey of 2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine?
The InChIKey is IRRJWWXGLDGXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2S2/c1-31-24-13-14-28-26(21-24)30(25-11-5-6-12-27(25)32-28)18-8-7-17-29-19-15-23(16-20-29)22-9-3-2-4-10-22/h2-6,9-14,21,23H,7-8,15-20H2,1H3.
What are the key properties of 2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine?
2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine has a molecular weight of 460.71 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine is sourced from PubChem (CID 135251836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).