3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol

C23H31N3O2S — CID 160894276

IUPAC3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol
SMILESCc1ccc2c(c1)N(CCCN1CCN(CC(O)CO)CC1)c1ccccc1S2
InChIInChI=1S/C23H31N3O2S/c1-18-7-8-23-21(15-18)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)16-19(28)17-27/h2-3,5-8,15,19,27-28H,4,9-14,16-17H2,1H3
InChIKeySOQXYIKJGUIFDX-UHFFFAOYSA-N
MW413.59 g/mol
LogP2.96
Rot. Bonds7

About 3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol

3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol (PubChem CID 160894276) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol
PubChem CID160894276
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol
SMILESCc1ccc2c(c1)N(CCCN1CCN(CC(O)CO)CC1)c1ccccc1S2
InChIInChI=1S/C23H31N3O2S/c1-18-7-8-23-21(15-18)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)16-19(28)17-27/h2-3,5-8,15,19,27-28H,4,9-14,16-17H2,1H3
InChIKeySOQXYIKJGUIFDX-UHFFFAOYSA-N
XLogP2.96
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
CID 67474879
N-[(2S)-2,3-dihydroxypropyl]-2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]acetamide
CID 159514763
bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 25111881
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;10H-phenothiazine
CID 18787839
4-[1-[4-(2-methylphenothiazin-10-yl)butyl]piperidin-4-yl]morpholine
CID 135264183
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine
CID 58080970
dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium
CID 155714521
2-chloro-10-[3-[4-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropyl]piperazin-1-yl]propyl]phenothiazine
CID 130178291
(E)-but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
CID 6433445
1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
CID 71314571
2-chloro-10-[3-(4-propylpiperazin-1-yl)propyl]phenothiazine;methane;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;2-methyl-10-[3-(4-propylpiperazin-1-yl)propyl]phenothiazine
CID 165091740
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol (CID 160894276) is 3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol is Cc1ccc2c(c1)N(CCCN1CCN(CC(O)CO)CC1)c1ccccc1S2.
What is the InChIKey of 3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol?
The InChIKey is SOQXYIKJGUIFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-18-7-8-23-21(15-18)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)16-19(28)17-27/h2-3,5-8,15,19,27-28H,4,9-14,16-17H2,1H3.
What are the key properties of 3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol?
3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol has a molecular weight of 413.59 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol is sourced from PubChem (CID 160894276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).