N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine

C25H32F3N5S — CID 153032172

IUPACN-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine
SMILESNCCN1CCN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC4CCNCC4)c2C3)CC1
InChIInChI=1S/C25H32F3N5S/c26-25(27,28)18-14-22(31-19-3-6-30-7-4-19)21-13-17-1-2-20(16-23(17)34-24(21)15-18)33-11-9-32(8-5-29)10-12-33/h1-2,14-16,19,30-31H,3-13,29H2
InChIKeyVEAFVYPSGVQMLB-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.01
Rot. Bonds5

About N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine

N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine (PubChem CID 153032172) has the molecular formula C25H32F3N5S and a molecular weight of 491.63 g/mol. Its IUPAC name is N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine
PubChem CID153032172
Molecular FormulaC25H32F3N5S
Molecular Weight491.63 g/mol
Exact Mass491.23
IUPAC NameN-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine
SMILESNCCN1CCN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC4CCNCC4)c2C3)CC1
InChIInChI=1S/C25H32F3N5S/c26-25(27,28)18-14-22(31-19-3-6-30-7-4-19)21-13-17-1-2-20(16-23(17)34-24(21)15-18)33-11-9-32(8-5-29)10-12-33/h1-2,14-16,19,30-31H,3-13,29H2
InChIKeyVEAFVYPSGVQMLB-UHFFFAOYSA-N
XLogP4.01
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine 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
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
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-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine
CID 161336311
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-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine
CID 139346547
3-[3-piperazin-1-yl-7-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine
CID 139346707
N-pyrrolidin-3-yl-3-(trifluoromethyl)-10H-phenothiazin-1-amine
CID 139346514
N-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine
CID 152944561

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine?
The IUPAC name of N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine (CID 153032172) is N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine?
The canonical SMILES for N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine is NCCN1CCN(c2ccc3c(c2)Sc2cc(C(F)(F)F)cc(NC4CCNCC4)c2C3)CC1.
What is the InChIKey of N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine?
The InChIKey is VEAFVYPSGVQMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5S/c26-25(27,28)18-14-22(31-19-3-6-30-7-4-19)21-13-17-1-2-20(16-23(17)34-24(21)15-18)33-11-9-32(8-5-29)10-12-33/h1-2,14-16,19,30-31H,3-13,29H2.
What are the key properties of N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine?
N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine has a molecular weight of 491.63 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine is sourced from PubChem (CID 153032172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).