N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride

C26H35ClF3N5OS — CID 139346721

IUPACN-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride
SMILESCC1CN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC4CCN(CCN)CC4)c2N3)CC(C)O1.Cl
InChIInChI=1S/C26H34F3N5OS.ClH/c1-16-14-34(15-17(2)35-16)20-3-4-21-23(13-20)36-24-12-18(26(27,28)29)11-22(25(24)32-21)31-19-5-8-33(9-6-19)10-7-30;/h3-4,11-13,16-17,19,31-32H,5-10,14-15,30H2,1-2H3;1H
InChIKeyGELQUHMUEQUAQK-UHFFFAOYSA-N
MW558.11 g/mol
LogP5.78
Rot. Bonds5

About N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride

N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride (PubChem CID 139346721) has the molecular formula C26H35ClF3N5OS and a molecular weight of 558.11 g/mol. Its IUPAC name is N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride
PubChem CID139346721
Molecular FormulaC26H35ClF3N5OS
Molecular Weight558.11 g/mol
Exact Mass557.22
IUPAC NameN-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride
SMILESCC1CN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC4CCN(CCN)CC4)c2N3)CC(C)O1.Cl
InChIInChI=1S/C26H34F3N5OS.ClH/c1-16-14-34(15-17(2)35-16)20-3-4-21-23(13-20)36-24-12-18(26(27,28)29)11-22(25(24)32-21)31-19-5-8-33(9-6-19)10-7-30;/h3-4,11-13,16-17,19,31-32H,5-10,14-15,30H2,1-2H3;1H
InChIKeyGELQUHMUEQUAQK-UHFFFAOYSA-N
XLogP5.78
TPSA65.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.11
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride
CID 139346560
1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N,7-N-diethyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine;hydrochloride
CID 139346606
1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine
CID 139346547
1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride
CID 169427042
N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine
CID 153032172
N-[1-(2-aminoethyl)piperidin-4-yl]-1-(trifluoromethyl)-10H-phenothiazin-3-amine
CID 139346442
1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carboxamide;hydrochloride
CID 139346604
1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine
CID 145422295
1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carboxamide
CID 139346605
N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine
CID 163641073
N-pyrrolidin-3-yl-3-(trifluoromethyl)-10H-phenothiazin-1-amine
CID 139346514
(3E)-N-[1-(2-aminoethyl)piperidin-4-yl]-3-[(E)-3-(2-azabicyclo[2.2.1]heptan-2-yl)but-2-enylidene]-7-(trifluoromethyl)-4H-1,4-benzothiazin-5-amine
CID 166796174

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride?
The IUPAC name of N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride (CID 139346721) is N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride.
What is the SMILES notation for N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride?
The canonical SMILES for N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride is CC1CN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC4CCN(CCN)CC4)c2N3)CC(C)O1.Cl.
What is the InChIKey of N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride?
The InChIKey is GELQUHMUEQUAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5OS.ClH/c1-16-14-34(15-17(2)35-16)20-3-4-21-23(13-20)36-24-12-18(26(27,28)29)11-22(25(24)32-21)31-19-5-8-33(9-6-19)10-7-30;/h3-4,11-13,16-17,19,31-32H,5-10,14-15,30H2,1-2H3;1H.
What are the key properties of N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride?
N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride has a molecular weight of 558.11 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride is sourced from PubChem (CID 139346721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).