(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone

C14H14F3N3OS — CID 10019441

IUPAC(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
SMILESCN1CCN(C(=O)c2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C14H14F3N3OS/c1-19-4-6-20(7-5-19)13(21)12-18-10-8-9(14(15,16)17)2-3-11(10)22-12/h2-3,8H,4-7H2,1H3
InChIKeyQXOOYTVOPSQVHZ-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.70
Rot. Bonds1

About (4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone

(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone (PubChem CID 10019441) has the molecular formula C14H14F3N3OS and a molecular weight of 329.35 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
PubChem CID10019441
Molecular FormulaC14H14F3N3OS
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
SMILESCN1CCN(C(=O)c2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C14H14F3N3OS/c1-19-4-6-20(7-5-19)13(21)12-18-10-8-9(14(15,16)17)2-3-11(10)22-12/h2-3,8H,4-7H2,1H3
InChIKeyQXOOYTVOPSQVHZ-UHFFFAOYSA-N
XLogP2.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone (CID 10019441) is (4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone is CN1CCN(C(=O)c2nc3cc(C(F)(F)F)ccc3s2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
The InChIKey is QXOOYTVOPSQVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS/c1-19-4-6-20(7-5-19)13(21)12-18-10-8-9(14(15,16)17)2-3-11(10)22-12/h2-3,8H,4-7H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone?
(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone has a molecular weight of 329.35 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone is sourced from PubChem (CID 10019441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).