1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid

C22H26N2O2S — CID 50852383

IUPAC1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCCN2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C22H26N2O2S/c25-22(26)17-11-15-23(16-12-17)13-5-6-14-24-18-7-1-3-9-20(18)27-21-10-4-2-8-19(21)24/h1-4,7-10,17H,5-6,11-16H2,(H,25,26)
InChIKeyOTAKXWAPGOMOFB-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.87
Rot. Bonds6

About 1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid

1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid (PubChem CID 50852383) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
PubChem CID50852383
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCCN2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C22H26N2O2S/c25-22(26)17-11-15-23(16-12-17)13-5-6-14-24-18-7-1-3-9-20(18)27-21-10-4-2-8-19(21)24/h1-4,7-10,17H,5-6,11-16H2,(H,25,26)
InChIKeyOTAKXWAPGOMOFB-UHFFFAOYSA-N
XLogP4.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 144985783
(3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842634
1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119355124
10-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butyl]phenothiazine
CID 57034307
2-chloro-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251804
2-fluoro-10-[4-(4-methylpiperidin-1-yl)butyl]phenothiazine
CID 135251826
(2R)-1-(3-phenothiazin-10-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 119371996
2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
CID 135251810
N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide
CID 67827759
2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine
CID 135251836
2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251866

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid (CID 50852383) is 1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(CCCCN2c3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid?
The InChIKey is OTAKXWAPGOMOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c25-22(26)17-11-15-23(16-12-17)13-5-6-14-24-18-7-1-3-9-20(18)27-21-10-4-2-8-19(21)24/h1-4,7-10,17H,5-6,11-16H2,(H,25,26).
What are the key properties of 1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid?
1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid has a molecular weight of 382.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 50852383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).