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

C24H31F3N6S — CID 70697581

IUPAC2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCC(C)N1CCN(c2nc(CCN3CCN(c4cccc(C(F)(F)F)c4C#N)CC3)cs2)CC1
InChIInChI=1S/C24H31F3N6S/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
InChIKeyVQZQMJVXORAXPY-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.93
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

2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile (PubChem CID 70697581) has the molecular formula C24H31F3N6S and a molecular weight of 492.62 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.

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
PubChem CID70697581
Molecular FormulaC24H31F3N6S
Molecular Weight492.62 g/mol
Exact Mass492.23
IUPAC Name2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCC(C)N1CCN(c2nc(CCN3CCN(c4cccc(C(F)(F)F)c4C#N)CC3)cs2)CC1
InChIInChI=1S/C24H31F3N6S/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
InChIKeyVQZQMJVXORAXPY-UHFFFAOYSA-N
XLogP3.93
TPSA49.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.93
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?
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 (CID 70697581) is 2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile.
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?
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 is CC(C)N1CCN(c2nc(CCN3CCN(c4cccc(C(F)(F)F)c4C#N)CC3)cs2)CC1.
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?
The InChIKey is VQZQMJVXORAXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6S/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.
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?
2-[4-[2-[2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 492.62 g/mol, XLogP of 3.93, 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 is sourced from PubChem (CID 70697581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).