7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole

C13H16F3N3S — CID 154555591

IUPAC7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole
SMILESCC12CC(C(F)(F)F)=CC=C1N=C(N1CCNCC1)S2
InChIInChI=1S/C13H16F3N3S/c1-12-8-9(13(14,15)16)2-3-10(12)18-11(20-12)19-6-4-17-5-7-19/h2-3,17H,4-8H2,1H3
InChIKeyYIZDNJVJCSRAKB-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.53
Rot. Bonds

About 7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole

7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole (PubChem CID 154555591) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole.

Molecular Properties

Compound Name7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole
PubChem CID154555591
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC Name7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole
SMILESCC12CC(C(F)(F)F)=CC=C1N=C(N1CCNCC1)S2
InChIInChI=1S/C13H16F3N3S/c1-12-8-9(13(14,15)16)2-3-10(12)18-11(20-12)19-6-4-17-5-7-19/h2-3,17H,4-8H2,1H3
InChIKeyYIZDNJVJCSRAKB-UHFFFAOYSA-N
XLogP2.53
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole?
The IUPAC name of 7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole (CID 154555591) is 7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole.
What is the SMILES notation for 7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole?
The canonical SMILES for 7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole is CC12CC(C(F)(F)F)=CC=C1N=C(N1CCNCC1)S2.
What is the InChIKey of 7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole?
The InChIKey is YIZDNJVJCSRAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c1-12-8-9(13(14,15)16)2-3-10(12)18-11(20-12)19-6-4-17-5-7-19/h2-3,17H,4-8H2,1H3.
What are the key properties of 7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole?
7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole has a molecular weight of 303.35 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-2-piperazin-1-yl-6-(trifluoromethyl)-7H-1,3-benzothiazole is sourced from PubChem (CID 154555591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).