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

C22H26N2O2S2 — CID 144985783

IUPAC1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
SMILESCSc1ccc2c(c1)N(CCCN1CCC(C(=O)O)CC1)c1ccccc1S2
InChIInChI=1S/C22H26N2O2S2/c1-27-17-7-8-21-19(15-17)24(18-5-2-3-6-20(18)28-21)12-4-11-23-13-9-16(10-14-23)22(25)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,25,26)
InChIKeyDZMUXNUYMHFJLT-UHFFFAOYSA-N
MW414.60 g/mol
LogP5.20
Rot. Bonds6

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

1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid (PubChem CID 144985783) has the molecular formula C22H26N2O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
PubChem CID144985783
Molecular FormulaC22H26N2O2S2
Molecular Weight414.60 g/mol
Exact Mass414.14
IUPAC Name1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
SMILESCSc1ccc2c(c1)N(CCCN1CCC(C(=O)O)CC1)c1ccccc1S2
InChIInChI=1S/C22H26N2O2S2/c1-27-17-7-8-21-19(15-17)24(18-5-2-3-6-20(18)28-21)12-4-11-23-13-9-16(10-14-23)22(25)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,25,26)
InChIKeyDZMUXNUYMHFJLT-UHFFFAOYSA-N
XLogP5.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
CID 50852383
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
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
1-[2-[2-(2-methylsulfanylphenothiazin-10-yl)ethyl]piperidin-1-yl]ethanone
CID 91748186
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
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
bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 25111881

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid (CID 144985783) is 1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid is CSc1ccc2c(c1)N(CCCN1CCC(C(=O)O)CC1)c1ccccc1S2.
What is the InChIKey of 1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid?
The InChIKey is DZMUXNUYMHFJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S2/c1-27-17-7-8-21-19(15-17)24(18-5-2-3-6-20(18)28-21)12-4-11-23-13-9-16(10-14-23)22(25)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,25,26).
What are the key properties of 1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid?
1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid has a molecular weight of 414.60 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144985783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).