bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride

C42H53ClN4S4 — CID 70253179

IUPACbis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride
SMILESCSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl
InChIInChI=1S/2C21H26N2S2.ClH/c2*1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h2*3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H
InChIKeyNYNAAYINHZNLPX-UHFFFAOYSA-N
MW777.64 g/mol
LogP12.19
Rot. Bonds8

About bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride

bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride (PubChem CID 70253179) has the molecular formula C42H53ClN4S4 and a molecular weight of 777.64 g/mol. Its IUPAC name is bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride.

Molecular Properties

Compound Namebis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride
PubChem CID70253179
Molecular FormulaC42H53ClN4S4
Molecular Weight777.64 g/mol
Exact Mass776.28
IUPAC Namebis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride
SMILESCSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl
InChIInChI=1S/2C21H26N2S2.ClH/c2*1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h2*3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H
InChIKeyNYNAAYINHZNLPX-UHFFFAOYSA-N
XLogP12.19
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.64
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[2-(2-methylsulfanylphenothiazin-10-yl)ethyl]piperidin-1-yl]ethanone
CID 91748186
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-octylsulfanylphenothiazine
CID 150743782
2-methoxy-10-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]phenothiazine
CID 53298655
10-[2-(1-methylpiperidin-3-yl)ethyl]-2-methylsulfanylphenothiazine
CID 15725336
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-2-yl)ethyl]-2-methylsulfinylphenothiazine;10H-phenothiazine
CID 18787840
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
2-methylsulfanyl-10-[4-(4-phenylpiperidin-1-yl)butyl]phenothiazine
CID 135251836
10-[2-(1-methyl-1-prop-2-enylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide
CID 155234459
10-[2-(1-dodecyl-1-methylpiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine bromide
CID 155234132
1-[2-(1-methylpiperidin-2-yl)ethyl]-4,5-dihydro-3H-1,4-benzodiazepin-2-one
CID 107913495

Frequently Asked Questions

What is the IUPAC name of bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride?
The IUPAC name of bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride (CID 70253179) is bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride.
What is the SMILES notation for bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride?
The canonical SMILES for bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride is CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl.
What is the InChIKey of bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride?
The InChIKey is NYNAAYINHZNLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H26N2S2.ClH/c2*1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h2*3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H.
What are the key properties of bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride?
bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride has a molecular weight of 777.64 g/mol, XLogP of 12.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine);hydrochloride is sourced from PubChem (CID 70253179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).