2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

C28H18F2N6O3S — CID 67104367

IUPAC2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESO=C1COc2ccc(Nc3nccc(-c4scnc4-c4cccc(NC(=O)c5cc(F)ccc5F)c4)n3)cc2N1
InChIInChI=1S/C28H18F2N6O3S/c29-16-4-6-20(30)19(11-16)27(38)33-17-3-1-2-15(10-17)25-26(40-14-32-25)21-8-9-31-28(36-21)34-18-5-7-23-22(12-18)35-24(37)13-39-23/h1-12,14H,13H2,(H,33,38)(H,35,37)(H,31,34,36)
InChIKeyWFYODNZKBXUFDF-UHFFFAOYSA-N
MW556.55 g/mol
LogP5.87
Rot. Bonds6

About 2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 67104367) has the molecular formula C28H18F2N6O3S and a molecular weight of 556.55 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID67104367
Molecular FormulaC28H18F2N6O3S
Molecular Weight556.55 g/mol
Exact Mass556.11
IUPAC Name2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESO=C1COc2ccc(Nc3nccc(-c4scnc4-c4cccc(NC(=O)c5cc(F)ccc5F)c4)n3)cc2N1
InChIInChI=1S/C28H18F2N6O3S/c29-16-4-6-20(30)19(11-16)27(38)33-17-3-1-2-15(10-17)25-26(40-14-32-25)21-8-9-31-28(36-21)34-18-5-7-23-22(12-18)35-24(37)13-39-23/h1-12,14H,13H2,(H,33,38)(H,35,37)(H,31,34,36)
InChIKeyWFYODNZKBXUFDF-UHFFFAOYSA-N
XLogP5.87
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The IUPAC name of 2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (CID 67104367) is 2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The canonical SMILES for 2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is O=C1COc2ccc(Nc3nccc(-c4scnc4-c4cccc(NC(=O)c5cc(F)ccc5F)c4)n3)cc2N1.
What is the InChIKey of 2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is WFYODNZKBXUFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F2N6O3S/c29-16-4-6-20(30)19(11-16)27(38)33-17-3-1-2-15(10-17)25-26(40-14-32-25)21-8-9-31-28(36-21)34-18-5-7-23-22(12-18)35-24(37)13-39-23/h1-12,14H,13H2,(H,33,38)(H,35,37)(H,31,34,36).
What are the key properties of 2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 556.55 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 67104367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).