thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone

C14H16F3N3OS — CID 171323585

IUPACthiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone
SMILESO=C(C1CN(c2ccc(C(F)(F)F)nc2)C1)N1CCSCC1
InChIInChI=1S/C14H16F3N3OS/c15-14(16,17)12-2-1-11(7-18-12)20-8-10(9-20)13(21)19-3-5-22-6-4-19/h1-2,7,10H,3-6,8-9H2
InChIKeyKTFHNXFZHVJFNX-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.11
Rot. Bonds2

About thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone

thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone (PubChem CID 171323585) has the molecular formula C14H16F3N3OS and a molecular weight of 331.36 g/mol. Its IUPAC name is thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone.

Molecular Properties

Compound Namethiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone
PubChem CID171323585
Molecular FormulaC14H16F3N3OS
Molecular Weight331.36 g/mol
Exact Mass331.10
IUPAC Namethiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone
SMILESO=C(C1CN(c2ccc(C(F)(F)F)nc2)C1)N1CCSCC1
InChIInChI=1S/C14H16F3N3OS/c15-14(16,17)12-2-1-11(7-18-12)20-8-10(9-20)13(21)19-3-5-22-6-4-19/h1-2,7,10H,3-6,8-9H2
InChIKeyKTFHNXFZHVJFNX-UHFFFAOYSA-N
XLogP2.11
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone?
The IUPAC name of thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone (CID 171323585) is thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone.
What is the SMILES notation for thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone?
The canonical SMILES for thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone is O=C(C1CN(c2ccc(C(F)(F)F)nc2)C1)N1CCSCC1.
What is the InChIKey of thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone?
The InChIKey is KTFHNXFZHVJFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3OS/c15-14(16,17)12-2-1-11(7-18-12)20-8-10(9-20)13(21)19-3-5-22-6-4-19/h1-2,7,10H,3-6,8-9H2.
What are the key properties of thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone?
thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone has a molecular weight of 331.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone is sourced from PubChem (CID 171323585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).