2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride

C24H33Cl2F3N6S — CID 70697580

IUPAC2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride
SMILESCC(C)N1CCN(c2nc(CCN3CCN(c4cccc(C(F)(F)F)c4C#N)CC3)cs2)CC1.Cl.Cl
InChIInChI=1S/C24H31F3N6S.2ClH/c1-18(2)31-12-14-33(15-13-31)23-29-19(17-34-23)6-7-30-8-10-32(11-9-30)22-5-3-4-21(20(22)16-28)24(25,26)27;;/h3-5,17-18H,6-15H2,1-2H3;2*1H
InChIKeyUFRBVAPHAVEEKY-UHFFFAOYSA-N
MW565.54 g/mol
LogP4.77
Rot. Bonds6

About 2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride

2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride (PubChem CID 70697580) has the molecular formula C24H33Cl2F3N6S and a molecular weight of 565.54 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride
PubChem CID70697580
Molecular FormulaC24H33Cl2F3N6S
Molecular Weight565.54 g/mol
Exact Mass564.18
IUPAC Name2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride
SMILESCC(C)N1CCN(c2nc(CCN3CCN(c4cccc(C(F)(F)F)c4C#N)CC3)cs2)CC1.Cl.Cl
InChIInChI=1S/C24H31F3N6S.2ClH/c1-18(2)31-12-14-33(15-13-31)23-29-19(17-34-23)6-7-30-8-10-32(11-9-30)22-5-3-4-21(20(22)16-28)24(25,26)27;;/h3-5,17-18H,6-15H2,1-2H3;2*1H
InChIKeyUFRBVAPHAVEEKY-UHFFFAOYSA-N
XLogP4.77
TPSA49.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride?
The IUPAC name of 2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride (CID 70697580) is 2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride.
What is the SMILES notation for 2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride?
The canonical SMILES for 2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride is CC(C)N1CCN(c2nc(CCN3CCN(c4cccc(C(F)(F)F)c4C#N)CC3)cs2)CC1.Cl.Cl.
What is the InChIKey of 2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride?
The InChIKey is UFRBVAPHAVEEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6S.2ClH/c1-18(2)31-12-14-33(15-13-31)23-29-19(17-34-23)6-7-30-8-10-32(11-9-30)22-5-3-4-21(20(22)16-28)24(25,26)27;;/h3-5,17-18H,6-15H2,1-2H3;2*1H.
What are the key properties of 2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride?
2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride has a molecular weight of 565.54 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile;dihydrochloride is sourced from PubChem (CID 70697580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).