4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid

C27H32F6N4O3S — CID 160903060

IUPAC4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)c1ccc2c(c1)Sc1cc(C(F)(F)F)cc(NC3CCN(CCN)CC3)c1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31F3N4OS.C2HF3O2/c26-25(27,28)18-14-21(31-19-5-9-32(10-6-19)11-8-30)20-12-17-4-3-16(22(33)2-1-7-29)13-23(17)34-24(20)15-18;3-2(4,5)1(6)7/h3-4,13-15,19,31H,1-2,5-12,29-30H2;(H,6,7)
InChIKeyCSRVAWCCMOIPJO-UHFFFAOYSA-N
MW606.63 g/mol
LogP5.15
Rot. Bonds8

About 4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid

4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 160903060) has the molecular formula C27H32F6N4O3S and a molecular weight of 606.63 g/mol. Its IUPAC name is 4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID160903060
Molecular FormulaC27H32F6N4O3S
Molecular Weight606.63 g/mol
Exact Mass606.21
IUPAC Name4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)c1ccc2c(c1)Sc1cc(C(F)(F)F)cc(NC3CCN(CCN)CC3)c1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31F3N4OS.C2HF3O2/c26-25(27,28)18-14-21(31-19-5-9-32(10-6-19)11-8-30)20-12-17-4-3-16(22(33)2-1-7-29)13-23(17)34-24(20)15-18;3-2(4,5)1(6)7/h3-4,13-15,19,31H,1-2,5-12,29-30H2;(H,6,7)
InChIKeyCSRVAWCCMOIPJO-UHFFFAOYSA-N
XLogP5.15
TPSA121.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine
CID 159040671
N'-[2-[4-[[6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]-N-methyl-N'-[2-(methylamino)ethyl]ethane-1,2-diamine
CID 159875843
1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N,7-N-diethyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine;hydrochloride
CID 139346606
1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carboxamide
CID 139346605
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-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine
CID 139346547
1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carboxamide;hydrochloride
CID 139346604
N-[1-(2-aminoethyl)piperidin-4-yl]-7-(2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)-10H-phenothiazin-1-amine;hydrochloride
CID 139346721
N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride
CID 157194540
1-(2-aminoethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid
CID 131724001

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 160903060) is 4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid is NCCCC(=O)c1ccc2c(c1)Sc1cc(C(F)(F)F)cc(NC3CCN(CCN)CC3)c1C2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is CSRVAWCCMOIPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4OS.C2HF3O2/c26-25(27,28)18-14-21(31-19-5-9-32(10-6-19)11-8-30)20-12-17-4-3-16(22(33)2-1-7-29)13-23(17)34-24(20)15-18;3-2(4,5)1(6)7/h3-4,13-15,19,31H,1-2,5-12,29-30H2;(H,6,7).
What are the key properties of 4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid?
4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 606.63 g/mol, XLogP of 5.15, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[8-[[1-(2-aminoethyl)piperidin-4-yl]amino]-6-(trifluoromethyl)-9H-thioxanthen-3-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160903060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).