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

C27H37BrF3N5S — CID 159875843

IUPACN'-[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
SMILESCNCCN(CCNC)CCN1CCC(Nc2cc(C(F)(F)F)cc3c2Cc2ccc(Br)cc2S3)CC1
InChIInChI=1S/C27H37BrF3N5S/c1-32-7-11-36(12-8-33-2)14-13-35-9-5-22(6-10-35)34-24-16-20(27(29,30)31)17-26-23(24)15-19-3-4-21(28)18-25(19)37-26/h3-4,16-18,22,32-34H,5-15H2,1-2H3
InChIKeyNSWXHODOURQXEB-UHFFFAOYSA-N
MW600.59 g/mol
LogP5.14
Rot. Bonds11

About 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

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 (PubChem CID 159875843) has the molecular formula C27H37BrF3N5S and a molecular weight of 600.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID159875843
Molecular FormulaC27H37BrF3N5S
Molecular Weight600.59 g/mol
Exact Mass599.19
IUPAC NameN'-[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
SMILESCNCCN(CCNC)CCN1CCC(Nc2cc(C(F)(F)F)cc3c2Cc2ccc(Br)cc2S3)CC1
InChIInChI=1S/C27H37BrF3N5S/c1-32-7-11-36(12-8-33-2)14-13-35-9-5-22(6-10-35)34-24-16-20(27(29,30)31)17-26-23(24)15-19-3-4-21(28)18-25(19)37-26/h3-4,16-18,22,32-34H,5-15H2,1-2H3
InChIKeyNSWXHODOURQXEB-UHFFFAOYSA-N
XLogP5.14
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.59
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine
CID 159040671
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-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-(trifluoromethyl)-9H-thioxanthen-1-yl]piperidin-4-amine
CID 153032172
N-[(3-aminocyclohexyl)methyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine
CID 162233727
N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride
CID 157194540
N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine
CID 161336311
1-ethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]piperidin-4-amine
CID 66480329
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-propylpiperidin-4-amine
CID 43714560
1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N,7-N-diethyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine;hydrochloride
CID 139346606
N-(2,4-dibromophenyl)-1-methylpiperidin-4-amine
CID 43683065
1-N-[1-(2-aminoethyl)piperidin-4-yl]-7-N-ethyl-7-N-methyl-3-(trifluoromethyl)-10H-phenothiazine-1,7-diamine
CID 139346547

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCCN(CCNC)CCN1CCC(Nc2cc(C(F)(F)F)cc3c2Cc2ccc(Br)cc2S3)CC1.
What is the InChIKey of 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?
The InChIKey is NSWXHODOURQXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrF3N5S/c1-32-7-11-36(12-8-33-2)14-13-35-9-5-22(6-10-35)34-24-16-20(27(29,30)31)17-26-23(24)15-19-3-4-21(28)18-25(19)37-26/h3-4,16-18,22,32-34H,5-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 600.59 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159875843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).