2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone

C17H24F3N3OS — CID 126795780

IUPAC2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCCC(C(F)(F)F)C1)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C17H24F3N3OS/c1-22(10-15-21-13-6-2-3-7-14(13)25-15)11-16(24)23-8-4-5-12(9-23)17(18,19)20/h12H,2-11H2,1H3
InChIKeyODXIVYBSXQPWDF-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.25
Rot. Bonds4

About 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone

2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 126795780) has the molecular formula C17H24F3N3OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID126795780
Molecular FormulaC17H24F3N3OS
Molecular Weight375.46 g/mol
Exact Mass375.16
IUPAC Name2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCCC(C(F)(F)F)C1)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C17H24F3N3OS/c1-22(10-15-21-13-6-2-3-7-14(13)25-15)11-16(24)23-8-4-5-12(9-23)17(18,19)20/h12H,2-11H2,1H3
InChIKeyODXIVYBSXQPWDF-UHFFFAOYSA-N
XLogP3.25
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 126795780) is 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is CN(CC(=O)N1CCCC(C(F)(F)F)C1)Cc1nc2c(s1)CCCC2.
What is the InChIKey of 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is ODXIVYBSXQPWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3OS/c1-22(10-15-21-13-6-2-3-7-14(13)25-15)11-16(24)23-8-4-5-12(9-23)17(18,19)20/h12H,2-11H2,1H3.
What are the key properties of 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 375.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 126795780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).