1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid

C21H23ClN2O2S — CID 23622737

IUPAC1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H23ClN2O2S/c22-16-6-7-20-18(14-16)24(17-4-1-2-5-19(17)27-20)11-3-10-23-12-8-15(9-13-23)21(25)26/h1-2,4-7,14-15H,3,8-13H2,(H,25,26)
InChIKeyBKRKNEJJKPLVMP-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.13
Rot. Bonds5

About 1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid

1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid (PubChem CID 23622737) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
PubChem CID23622737
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H23ClN2O2S/c22-16-6-7-20-18(14-16)24(17-4-1-2-5-19(17)27-20)11-3-10-23-12-8-15(9-13-23)21(25)26/h1-2,4-7,14-15H,3,8-13H2,(H,25,26)
InChIKeyBKRKNEJJKPLVMP-UHFFFAOYSA-N
XLogP5.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid 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-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
CID 50852383
1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 144985783
2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
CID 135251810
2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251804
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
2-chloro-10-(3-piperazin-1-ylpropyl)phenothiazine;hydrochloride
CID 178190515
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine
CID 18787839
2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177451
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;pentanoate
CID 131740566
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177397

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid (CID 23622737) is 1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid?
The InChIKey is BKRKNEJJKPLVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c22-16-6-7-20-18(14-16)24(17-4-1-2-5-19(17)27-20)11-3-10-23-12-8-15(9-13-23)21(25)26/h1-2,4-7,14-15H,3,8-13H2,(H,25,26).
What are the key properties of 1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid?
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid has a molecular weight of 402.95 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 23622737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).