O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate

C37H40F3N3O2S2 — CID 87893307

IUPACO-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate
SMILESCOc1ccc2cc(CC(C)C(=S)OCCN3CCN(CCCN4c5ccccc5Sc5ccc(C(F)(F)F)cc54)CC3)ccc2c1
InChIInChI=1S/C37H40F3N3O2S2/c1-26(22-27-8-9-29-24-31(44-2)12-10-28(29)23-27)36(46)45-21-20-42-18-16-41(17-19-42)14-5-15-43-32-6-3-4-7-34(32)47-35-13-11-30(25-33(35)43)37(38,39)40/h3-4,6-13,23-26H,5,14-22H2,1-2H3
InChIKeyNEFAGVFXRLHTKI-UHFFFAOYSA-N
MW679.87 g/mol
LogP8.70
Rot. Bonds11

About O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate

O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate (PubChem CID 87893307) has the molecular formula C37H40F3N3O2S2 and a molecular weight of 679.87 g/mol. Its IUPAC name is O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate.

Molecular Properties

Compound NameO-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate
PubChem CID87893307
Molecular FormulaC37H40F3N3O2S2
Molecular Weight679.87 g/mol
Exact Mass679.25
IUPAC NameO-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate
SMILESCOc1ccc2cc(CC(C)C(=S)OCCN3CCN(CCCN4c5ccccc5Sc5ccc(C(F)(F)F)cc54)CC3)ccc2c1
InChIInChI=1S/C37H40F3N3O2S2/c1-26(22-27-8-9-29-24-31(44-2)12-10-28(29)23-27)36(46)45-21-20-42-18-16-41(17-19-42)14-5-15-43-32-6-3-4-7-34(32)47-35-13-11-30(25-33(35)43)37(38,39)40/h3-4,6-13,23-26H,5,14-22H2,1-2H3
InChIKeyNEFAGVFXRLHTKI-UHFFFAOYSA-N
XLogP8.70
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.87
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate
CID 87893296
10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 154273971
10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate
CID 87893630
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 142332204
10-[3-[4-(2-prop-2-enoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54603272
N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 25010340

Frequently Asked Questions

What is the IUPAC name of O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate?
The IUPAC name of O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate (CID 87893307) is O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate.
What is the SMILES notation for O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate?
The canonical SMILES for O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate is COc1ccc2cc(CC(C)C(=S)OCCN3CCN(CCCN4c5ccccc5Sc5ccc(C(F)(F)F)cc54)CC3)ccc2c1.
What is the InChIKey of O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate?
The InChIKey is NEFAGVFXRLHTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N3O2S2/c1-26(22-27-8-9-29-24-31(44-2)12-10-28(29)23-27)36(46)45-21-20-42-18-16-41(17-19-42)14-5-15-43-32-6-3-4-7-34(32)47-35-13-11-30(25-33(35)43)37(38,39)40/h3-4,6-13,23-26H,5,14-22H2,1-2H3.
What are the key properties of O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate?
O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate has a molecular weight of 679.87 g/mol, XLogP of 8.70, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(6-methoxynaphthalen-2-yl)-2-methylpropanethioate is sourced from PubChem (CID 87893307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).