1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine

C23H30F3N5S — CID 139346547

IUPAC1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine
SMILESCCN(C)c1ccc2c(c1)Sc1cc(C(F)(F)F)cc(NC3CCN(CCN)CC3)c1N2
InChIInChI=1S/C23H30F3N5S/c1-3-30(2)17-4-5-18-20(14-17)32-21-13-15(23(24,25)26)12-19(22(21)29-18)28-16-6-9-31(10-7-16)11-8-27/h4-5,12-14,16,28-29H,3,6-11,27H2,1-2H3
InChIKeyGJADQQJTXPPFID-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.20
Rot. Bonds6

About 1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine

1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine (PubChem CID 139346547) has the molecular formula C23H30F3N5S and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine.

Molecular Properties

Compound Name1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine
PubChem CID139346547
Molecular FormulaC23H30F3N5S
Molecular Weight465.59 g/mol
Exact Mass465.22
IUPAC Name1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine
SMILESCCN(C)c1ccc2c(c1)Sc1cc(C(F)(F)F)cc(NC3CCN(CCN)CC3)c1N2
InChIInChI=1S/C23H30F3N5S/c1-3-30(2)17-4-5-18-20(14-17)32-21-13-15(23(24,25)26)12-19(22(21)29-18)28-16-6-9-31(10-7-16)11-8-27/h4-5,12-14,16,28-29H,3,6-11,27H2,1-2H3
InChIKeyGJADQQJTXPPFID-UHFFFAOYSA-N
XLogP5.20
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N,7-N-diethyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine;hydrochloride
CID 139346606
N-[1-(2-aminoethyl)piperidin-4-yl]-7-(3,5-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride
CID 139346560
N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride
CID 139346721
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-carbaldehyde;methanamine
CID 145422295
1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carboxamide
CID 139346605
1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carboxamide;hydrochloride
CID 139346604
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
N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine
CID 153032172
1-(2-aminoethyl)-N-[6-(3-methylpyrrolidin-1-yl)-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine;hydrochloride
CID 169427042
N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine
CID 159040671

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine?
The IUPAC name of 1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine (CID 139346547) is 1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine.
What is the SMILES notation for 1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine?
The canonical SMILES for 1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine is CCN(C)c1ccc2c(c1)Sc1cc(C(F)(F)F)cc(NC3CCN(CCN)CC3)c1N2.
What is the InChIKey of 1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine?
The InChIKey is GJADQQJTXPPFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5S/c1-3-30(2)17-4-5-18-20(14-17)32-21-13-15(23(24,25)26)12-19(22(21)29-18)28-16-6-9-31(10-7-16)11-8-27/h4-5,12-14,16,28-29H,3,6-11,27H2,1-2H3.
What are the key properties of 1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine?
1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine has a molecular weight of 465.59 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine is sourced from PubChem (CID 139346547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).