4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one

C17H24FN3OS — CID 126899896

IUPAC4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CC(CF)CN1C1CCN(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C17H24FN3OS/c18-10-12-9-16(22)21(11-12)13-5-7-20(8-6-13)17-19-14-3-1-2-4-15(14)23-17/h12-13H,1-11H2
InChIKeyWYDLGVDXAJORBY-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.81
Rot. Bonds3

About 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one

4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one (PubChem CID 126899896) has the molecular formula C17H24FN3OS and a molecular weight of 337.46 g/mol. Its IUPAC name is 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one
PubChem CID126899896
Molecular FormulaC17H24FN3OS
Molecular Weight337.46 g/mol
Exact Mass337.16
IUPAC Name4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one
SMILESO=C1CC(CF)CN1C1CCN(c2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C17H24FN3OS/c18-10-12-9-16(22)21(11-12)13-5-7-20(8-6-13)17-19-14-3-1-2-4-15(14)23-17/h12-13H,1-11H2
InChIKeyWYDLGVDXAJORBY-UHFFFAOYSA-N
XLogP2.81
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one (CID 126899896) is 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one is O=C1CC(CF)CN1C1CCN(c2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is WYDLGVDXAJORBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3OS/c18-10-12-9-16(22)21(11-12)13-5-7-20(8-6-13)17-19-14-3-1-2-4-15(14)23-17/h12-13H,1-11H2.
What are the key properties of 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one?
4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 337.46 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 126899896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).