10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol

C22H28N2OS2 — CID 118533981

IUPAC10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol
SMILESCCC1CCNC(CCN2c3ccccc3Sc3ccc(SC)c(O)c32)C1
InChIInChI=1S/C22H28N2OS2/c1-3-15-10-12-23-16(14-15)11-13-24-17-6-4-5-7-18(17)27-19-8-9-20(26-2)22(25)21(19)24/h4-9,15-16,23,25H,3,10-14H2,1-2H3
InChIKeyWJANXCBFUGEMIE-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.89
Rot. Bonds5

About 10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol

10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol (PubChem CID 118533981) has the molecular formula C22H28N2OS2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol.

Molecular Properties

Compound Name10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol
PubChem CID118533981
Molecular FormulaC22H28N2OS2
Molecular Weight400.61 g/mol
Exact Mass400.16
IUPAC Name10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol
SMILESCCC1CCNC(CCN2c3ccccc3Sc3ccc(SC)c(O)c32)C1
InChIInChI=1S/C22H28N2OS2/c1-3-15-10-12-23-16(14-15)11-13-24-17-6-4-5-7-18(17)27-19-8-9-20(26-2)22(25)21(19)24/h4-9,15-16,23,25H,3,10-14H2,1-2H3
InChIKeyWJANXCBFUGEMIE-UHFFFAOYSA-N
XLogP5.89
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol?
The IUPAC name of 10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol (CID 118533981) is 10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol.
What is the SMILES notation for 10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol?
The canonical SMILES for 10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol is CCC1CCNC(CCN2c3ccccc3Sc3ccc(SC)c(O)c32)C1.
What is the InChIKey of 10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol?
The InChIKey is WJANXCBFUGEMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS2/c1-3-15-10-12-23-16(14-15)11-13-24-17-6-4-5-7-18(17)27-19-8-9-20(26-2)22(25)21(19)24/h4-9,15-16,23,25H,3,10-14H2,1-2H3.
What are the key properties of 10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol?
10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol has a molecular weight of 400.61 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(4-ethylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazin-1-ol is sourced from PubChem (CID 118533981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).