3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile

C11H12ClF3N4S — CID 133431576

IUPAC3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESCC1CN(c2snc(Cl)c2C#N)CCN1CC(F)(F)F
InChIInChI=1S/C11H12ClF3N4S/c1-7-5-18(2-3-19(7)6-11(13,14)15)10-8(4-16)9(12)17-20-10/h7H,2-3,5-6H2,1H3
InChIKeyLSGHWCDVOIIGQL-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.74
Rot. Bonds2

About 3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile

3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile (PubChem CID 133431576) has the molecular formula C11H12ClF3N4S and a molecular weight of 324.76 g/mol. Its IUPAC name is 3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
PubChem CID133431576
Molecular FormulaC11H12ClF3N4S
Molecular Weight324.76 g/mol
Exact Mass324.04
IUPAC Name3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile
SMILESCC1CN(c2snc(Cl)c2C#N)CCN1CC(F)(F)F
InChIInChI=1S/C11H12ClF3N4S/c1-7-5-18(2-3-19(7)6-11(13,14)15)10-8(4-16)9(12)17-20-10/h7H,2-3,5-6H2,1H3
InChIKeyLSGHWCDVOIIGQL-UHFFFAOYSA-N
XLogP2.74
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile (CID 133431576) is 3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile is CC1CN(c2snc(Cl)c2C#N)CCN1CC(F)(F)F.
What is the InChIKey of 3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
The InChIKey is LSGHWCDVOIIGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N4S/c1-7-5-18(2-3-19(7)6-11(13,14)15)10-8(4-16)9(12)17-20-10/h7H,2-3,5-6H2,1H3.
What are the key properties of 3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile has a molecular weight of 324.76 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133431576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).