2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide

C22H20F3N7O3S — CID 139951733

IUPAC2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(Cc1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F)Nc1nncs1
InChIInChI=1S/C22H20F3N7O3S/c23-22(24,25)18-14(9-17(33)28-20-30-27-12-36-20)10-26-19(29-18)31-7-5-15(6-8-31)32-16-4-2-1-3-13(16)11-35-21(32)34/h1-4,10,12,15H,5-9,11H2,(H,28,30,33)
InChIKeyBWOZKCCJNGLXJU-UHFFFAOYSA-N
MW519.51 g/mol
LogP3.65
Rot. Bonds5

About 2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide

2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 139951733) has the molecular formula C22H20F3N7O3S and a molecular weight of 519.51 g/mol. Its IUPAC name is 2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
PubChem CID139951733
Molecular FormulaC22H20F3N7O3S
Molecular Weight519.51 g/mol
Exact Mass519.13
IUPAC Name2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(Cc1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F)Nc1nncs1
InChIInChI=1S/C22H20F3N7O3S/c23-22(24,25)18-14(9-17(33)28-20-30-27-12-36-20)10-26-19(29-18)31-7-5-15(6-8-31)32-16-4-2-1-3-13(16)11-35-21(32)34/h1-4,10,12,15H,5-9,11H2,(H,28,30,33)
InChIKeyBWOZKCCJNGLXJU-UHFFFAOYSA-N
XLogP3.65
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide (CID 139951733) is 2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide is O=C(Cc1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F)Nc1nncs1.
What is the InChIKey of 2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is BWOZKCCJNGLXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O3S/c23-22(24,25)18-14(9-17(33)28-20-30-27-12-36-20)10-26-19(29-18)31-7-5-15(6-8-31)32-16-4-2-1-3-13(16)11-35-21(32)34/h1-4,10,12,15H,5-9,11H2,(H,28,30,33).
What are the key properties of 2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 519.51 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 139951733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).