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

C21H18F3N7O3S — CID 22644630

IUPAC2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1nncs1)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H18F3N7O3S/c22-21(23,24)16-14(17(32)28-19-29-26-11-35-19)9-25-18(27-16)30-7-5-13(6-8-30)31-15-4-2-1-3-12(15)10-34-20(31)33/h1-4,9,11,13H,5-8,10H2,(H,28,29,32)
InChIKeyVCAXXLPMPAKRST-UHFFFAOYSA-N
MW505.48 g/mol
LogP3.72
Rot. Bonds4

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

2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 22644630) has the molecular formula C21H18F3N7O3S and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID22644630
Molecular FormulaC21H18F3N7O3S
Molecular Weight505.48 g/mol
Exact Mass505.11
IUPAC Name2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1nncs1)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H18F3N7O3S/c22-21(23,24)16-14(17(32)28-19-29-26-11-35-19)9-25-18(27-16)30-7-5-13(6-8-30)31-15-4-2-1-3-12(15)10-34-20(31)33/h1-4,9,11,13H,5-8,10H2,(H,28,29,32)
InChIKeyVCAXXLPMPAKRST-UHFFFAOYSA-N
XLogP3.72
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 22644630) is 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(Nc1nncs1)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)nc1C(F)(F)F.
What is the InChIKey of 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is VCAXXLPMPAKRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3S/c22-21(23,24)16-14(17(32)28-19-29-26-11-35-19)9-25-18(27-16)30-7-5-13(6-8-30)31-15-4-2-1-3-12(15)10-34-20(31)33/h1-4,9,11,13H,5-8,10H2,(H,28,29,32).
What are the key properties of 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 505.48 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 22644630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).