10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine

C28H40N2S2 — CID 150743782

IUPAC10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine
SMILESCCCCCCCCSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIInChI=1S/C28H40N2S2/c1-3-4-5-6-7-12-21-31-24-16-17-28-26(22-24)30(25-14-8-9-15-27(25)32-28)20-18-23-13-10-11-19-29(23)2/h8-9,14-17,22-23H,3-7,10-13,18-21H2,1-2H3
InChIKeyJUKCNQHKTIFCQJ-UHFFFAOYSA-N
MW468.78 g/mol
LogP8.62
Rot. Bonds11

About 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine

10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine (PubChem CID 150743782) has the molecular formula C28H40N2S2 and a molecular weight of 468.78 g/mol. Its IUPAC name is 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine.

Molecular Properties

Compound Name10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine
PubChem CID150743782
Molecular FormulaC28H40N2S2
Molecular Weight468.78 g/mol
Exact Mass468.26
IUPAC Name10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine
SMILESCCCCCCCCSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIInChI=1S/C28H40N2S2/c1-3-4-5-6-7-12-21-31-24-16-17-28-26(22-24)30(25-14-8-9-15-27(25)32-28)20-18-23-13-10-11-19-29(23)2/h8-9,14-17,22-23H,3-7,10-13,18-21H2,1-2H3
InChIKeyJUKCNQHKTIFCQJ-UHFFFAOYSA-N
XLogP8.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride
CID 70253179
2-methoxy-10-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]phenothiazine
CID 53298655
1-[2-[2-(2-methylsulfanylphenothiazin-10-yl)ethyl]piperidin-1-yl]ethanone
CID 91748186
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine
CID 18787840
10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide
CID 155234132
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine
CID 71744833
10-[2-(1-methylpiperidin-3-yl)ethyl]-2-methylsulfanylphenothiazine
CID 15725336
2-methylsulfanyl-10-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]phenothiazine
CID 135251866
1-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 144985783
10-butylphenothiazine;propane
CID 177020956
2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine
CID 135251836
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325

Frequently Asked Questions

What is the IUPAC name of 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine?
The IUPAC name of 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine (CID 150743782) is 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine.
What is the SMILES notation for 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine?
The canonical SMILES for 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine is CCCCCCCCSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.
What is the InChIKey of 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine?
The InChIKey is JUKCNQHKTIFCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2S2/c1-3-4-5-6-7-12-21-31-24-16-17-28-26(22-24)30(25-14-8-9-15-27(25)32-28)20-18-23-13-10-11-19-29(23)2/h8-9,14-17,22-23H,3-7,10-13,18-21H2,1-2H3.
What are the key properties of 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine?
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine has a molecular weight of 468.78 g/mol, XLogP of 8.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine is sourced from PubChem (CID 150743782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).