N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine

C26H35F3N4S — CID 159040671

IUPACN'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine
SMILESCCCN(CCN)CCN1CCC(Nc2cc(C(F)(F)F)cc3c2Cc2ccccc2S3)CC1
InChIInChI=1S/C26H35F3N4S/c1-2-10-32(13-9-30)14-15-33-11-7-21(8-12-33)31-23-17-20(26(27,28)29)18-25-22(23)16-19-5-3-4-6-24(19)34-25/h3-6,17-18,21,31H,2,7-16,30H2,1H3
InChIKeyCMQRCGYRPPNQHQ-UHFFFAOYSA-N
MW492.66 g/mol
LogP5.31
Rot. Bonds9

About N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine

N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine (PubChem CID 159040671) has the molecular formula C26H35F3N4S and a molecular weight of 492.66 g/mol. Its IUPAC name is N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine
PubChem CID159040671
Molecular FormulaC26H35F3N4S
Molecular Weight492.66 g/mol
Exact Mass492.25
IUPAC NameN'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine
SMILESCCCN(CCN)CCN1CCC(Nc2cc(C(F)(F)F)cc3c2Cc2ccccc2S3)CC1
InChIInChI=1S/C26H35F3N4S/c1-2-10-32(13-9-30)14-15-33-11-7-21(8-12-33)31-23-17-20(26(27,28)29)18-25-22(23)16-19-5-3-4-6-24(19)34-25/h3-6,17-18,21,31H,2,7-16,30H2,1H3
InChIKeyCMQRCGYRPPNQHQ-UHFFFAOYSA-N
XLogP5.31
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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-[[4-(2-aminoethyl)cyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine
CID 152944561
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
N-[[(1R,3R)-3-aminocyclohexyl]methyl]-3-(trifluoromethyl)-9H-thioxanthen-1-amine
CID 159174464
N-[1-(2-aminoethyl)piperidin-4-yl]-1-(trifluoromethyl)-10H-phenothiazin-3-amine
CID 139346442
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-propylpiperidin-4-amine
CID 43714560
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

Frequently Asked Questions

What is the IUPAC name of N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine (CID 159040671) is N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine is CCCN(CCN)CCN1CCC(Nc2cc(C(F)(F)F)cc3c2Cc2ccccc2S3)CC1.
What is the InChIKey of N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine?
The InChIKey is CMQRCGYRPPNQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4S/c1-2-10-32(13-9-30)14-15-33-11-7-21(8-12-33)31-23-17-20(26(27,28)29)18-25-22(23)16-19-5-3-4-6-24(19)34-25/h3-6,17-18,21,31H,2,7-16,30H2,1H3.
What are the key properties of N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine?
N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine has a molecular weight of 492.66 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propyl-N'-[2-[4-[[3-(trifluoromethyl)-9H-thioxanthen-1-yl]amino]piperidin-1-yl]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 159040671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).