3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride

C20H23Br2ClN2S — CID 162672260

IUPAC3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride
SMILESCN1CCCCC1CCN1c2ccc(Br)cc2Sc2cc(Br)ccc21.Cl
InChIInChI=1S/C20H22Br2N2S.ClH/c1-23-10-3-2-4-16(23)9-11-24-17-7-5-14(21)12-19(17)25-20-13-15(22)6-8-18(20)24;/h5-8,12-13,16H,2-4,9-11H2,1H3;1H
InChIKeyXZKCKZLJVQITEO-UHFFFAOYSA-N
MW518.75 g/mol
LogP7.11
Rot. Bonds3

About 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride

3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride (PubChem CID 162672260) has the molecular formula C20H23Br2ClN2S and a molecular weight of 518.75 g/mol. Its IUPAC name is 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride.

Molecular Properties

Compound Name3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride
PubChem CID162672260
Molecular FormulaC20H23Br2ClN2S
Molecular Weight518.75 g/mol
Exact Mass515.96
IUPAC Name3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride
SMILESCN1CCCCC1CCN1c2ccc(Br)cc2Sc2cc(Br)ccc21.Cl
InChIInChI=1S/C20H22Br2N2S.ClH/c1-23-10-3-2-4-16(23)9-11-24-17-7-5-14(21)12-19(17)25-20-13-15(22)6-8-18(20)24;/h5-8,12-13,16H,2-4,9-11H2,1H3;1H
InChIKeyXZKCKZLJVQITEO-UHFFFAOYSA-N
XLogP7.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phenothiazine, 2-bromo-10-(2-(1-methyl-2-piperidyl)ethyl)-
CID 99135
Phenothiazine, 10-(3-piperidinopropyl)-
CID 199123
Phenothiazine, 10-(2-(1-methyl-2-piperidyl)ethyl)-
CID 208518
Perazine Dihydrochloride
CID 199956
3,7-Dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride
CID 162662242
10H-phenothiazine, 3-bromo-10-methyl-
CID 638529
3,7-dibromo-10-methyl-10H-phenothiazine
CID 10915650
Phenothiazine, 10-(N-methyl-4-piperidyl)-
CID 114334
3,7-Dibromo-10-(2-pyrrolidin-1-ylethyl)phenothiazine
CID 162675996
3,7-Dibromo-10-phenyl-10H-phenothiazine
CID 638543
Phenothiazine, 10-(N-ethyl-4-piperidyl)-
CID 114330
Phenothiazine, 10-(3-(4-isopropyl-1-piperazinyl)propyl)-
CID 3062424

Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride?
The IUPAC name of 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride (CID 162672260) is 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride.
What is the SMILES notation for 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride?
The canonical SMILES for 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride is CN1CCCCC1CCN1c2ccc(Br)cc2Sc2cc(Br)ccc21.Cl.
What is the InChIKey of 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride?
The InChIKey is XZKCKZLJVQITEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2N2S.ClH/c1-23-10-3-2-4-16(23)9-11-24-17-7-5-14(21)12-19(17)25-20-13-15(22)6-8-18(20)24;/h5-8,12-13,16H,2-4,9-11H2,1H3;1H.
What are the key properties of 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride?
3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride has a molecular weight of 518.75 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine;hydrochloride is sourced from PubChem (CID 162672260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).