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

C26H35N3S2 — CID 135251866

IUPAC2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
SMILESCSc1ccc2c(c1)N(CCCCN1CCC(N3CCCC3)CC1)c1ccccc1S2
InChIInChI=1S/C26H35N3S2/c1-30-22-10-11-26-24(20-22)29(23-8-2-3-9-25(23)31-26)17-7-4-14-27-18-12-21(13-19-27)28-15-5-6-16-28/h2-3,8-11,20-21H,4-7,12-19H2,1H3
InChIKeyPELPHSPAWFPVFN-UHFFFAOYSA-N
MW453.72 g/mol
LogP6.35
Rot. Bonds7

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

2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine (PubChem CID 135251866) has the molecular formula C26H35N3S2 and a molecular weight of 453.72 g/mol. Its IUPAC name is 2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine.

Molecular Properties

Compound Name2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
PubChem CID135251866
Molecular FormulaC26H35N3S2
Molecular Weight453.72 g/mol
Exact Mass453.23
IUPAC Name2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
SMILESCSc1ccc2c(c1)N(CCCCN1CCC(N3CCCC3)CC1)c1ccccc1S2
InChIInChI=1S/C26H35N3S2/c1-30-22-10-11-26-24(20-22)29(23-8-2-3-9-25(23)31-26)17-7-4-14-27-18-12-21(13-19-27)28-15-5-6-16-28/h2-3,8-11,20-21H,4-7,12-19H2,1H3
InChIKeyPELPHSPAWFPVFN-UHFFFAOYSA-N
XLogP6.35
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.72
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-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-phenylpiperidin-1-yl)butyl]phenothiazine
CID 135251836
2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251804
2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
CID 135251810
4-[1-[4-(2-methylphenothiazin-10-yl)butyl]piperidin-4-yl]morpholine
CID 135264183
10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine
CID 127029435
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
1-[2-[2-(2-methylsulfanylphenothiazin-10-yl)ethyl]piperidin-1-yl]ethanone
CID 91748186
4-[1-[3-(3-methylphenothiazin-10-yl)propyl]piperidin-4-yl]morpholine
CID 135264198
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine?
The IUPAC name of 2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine (CID 135251866) is 2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine.
What is the SMILES notation for 2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine?
The canonical SMILES for 2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine is CSc1ccc2c(c1)N(CCCCN1CCC(N3CCCC3)CC1)c1ccccc1S2.
What is the InChIKey of 2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine?
The InChIKey is PELPHSPAWFPVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3S2/c1-30-22-10-11-26-24(20-22)29(23-8-2-3-9-25(23)31-26)17-7-4-14-27-18-12-21(13-19-27)28-15-5-6-16-28/h2-3,8-11,20-21H,4-7,12-19H2,1H3.
What are the key properties of 2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine?
2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine has a molecular weight of 453.72 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine is sourced from PubChem (CID 135251866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).