O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate

C38H41F3N4O2S2 — CID 87893296

IUPACO-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate
SMILESCC(=O)Nc1cccc2c(CC(C)C(=S)OCCN3CCN(CCCN4c5ccccc5Sc5ccc(C(F)(F)F)cc54)CC3)cccc12
InChIInChI=1S/C38H41F3N4O2S2/c1-26(24-28-8-5-10-31-30(28)9-6-11-32(31)42-27(2)46)37(48)47-23-22-44-20-18-43(19-21-44)16-7-17-45-33-12-3-4-13-35(33)49-36-15-14-29(25-34(36)45)38(39,40)41/h3-6,8-15,25-26H,7,16-24H2,1-2H3,(H,42,46)
InChIKeyLQOMGCQCFHOFGK-UHFFFAOYSA-N
MW706.90 g/mol
LogP8.65
Rot. Bonds11

About O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate

O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate (PubChem CID 87893296) has the molecular formula C38H41F3N4O2S2 and a molecular weight of 706.90 g/mol. Its IUPAC name is O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate.

Molecular Properties

Compound NameO-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate
PubChem CID87893296
Molecular FormulaC38H41F3N4O2S2
Molecular Weight706.90 g/mol
Exact Mass706.26
IUPAC NameO-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate
SMILESCC(=O)Nc1cccc2c(CC(C)C(=S)OCCN3CCN(CCCN4c5ccccc5Sc5ccc(C(F)(F)F)cc54)CC3)cccc12
InChIInChI=1S/C38H41F3N4O2S2/c1-26(24-28-8-5-10-31-30(28)9-6-11-32(31)42-27(2)46)37(48)47-23-22-44-20-18-43(19-21-44)16-7-17-45-33-12-3-4-13-35(33)49-36-15-14-29(25-34(36)45)38(39,40)41/h3-6,8-15,25-26H,7,16-24H2,1-2H3,(H,42,46)
InChIKeyLQOMGCQCFHOFGK-UHFFFAOYSA-N
XLogP8.65
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.90
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate?
The IUPAC name of O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate (CID 87893296) is O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate.
What is the SMILES notation for O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate?
The canonical SMILES for O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate is CC(=O)Nc1cccc2c(CC(C)C(=S)OCCN3CCN(CCCN4c5ccccc5Sc5ccc(C(F)(F)F)cc54)CC3)cccc12.
What is the InChIKey of O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate?
The InChIKey is LQOMGCQCFHOFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N4O2S2/c1-26(24-28-8-5-10-31-30(28)9-6-11-32(31)42-27(2)46)37(48)47-23-22-44-20-18-43(19-21-44)16-7-17-45-33-12-3-4-13-35(33)49-36-15-14-29(25-34(36)45)38(39,40)41/h3-6,8-15,25-26H,7,16-24H2,1-2H3,(H,42,46).
What are the key properties of O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate?
O-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl] 3-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate has a molecular weight of 706.90 g/mol, XLogP of 8.65, 11 rotatable bonds, 1 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-(5-acetamidonaphthalen-1-yl)-2-methylpropanethioate is sourced from PubChem (CID 87893296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).