N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine

C24H32F3N5S — CID 25010340

IUPACN'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
SMILESNCCNCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C24H32F3N5S/c25-24(26,27)19-6-7-23-21(18-19)32(20-4-1-2-5-22(20)33-23)12-3-11-30-14-16-31(17-15-30)13-10-29-9-8-28/h1-2,4-7,18,29H,3,8-17,28H2
InChIKeyCMOVOPRUBMNCOV-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.86
Rot. Bonds9

About N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine

N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine (PubChem CID 25010340) has the molecular formula C24H32F3N5S and a molecular weight of 479.62 g/mol. Its IUPAC name is N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
PubChem CID25010340
Molecular FormulaC24H32F3N5S
Molecular Weight479.62 g/mol
Exact Mass479.23
IUPAC NameN'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
SMILESNCCNCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C24H32F3N5S/c25-24(26,27)19-6-7-23-21(18-19)32(20-4-1-2-5-22(20)33-23)12-3-11-30-14-16-31(17-15-30)13-10-29-9-8-28/h1-2,4-7,18,29H,3,8-17,28H2
InChIKeyCMOVOPRUBMNCOV-UHFFFAOYSA-N
XLogP3.86
TPSA47.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine (CID 25010340) is N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine is NCCNCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine?
The InChIKey is CMOVOPRUBMNCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5S/c25-24(26,27)19-6-7-23-21(18-19)32(20-4-1-2-5-22(20)33-23)12-3-11-30-14-16-31(17-15-30)13-10-29-9-8-28/h1-2,4-7,18,29H,3,8-17,28H2.
What are the key properties of N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine?
N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine has a molecular weight of 479.62 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 25010340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).