2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide

C22H19FN4O2S2 — CID 24790997

IUPAC2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
SMILESCC(C)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3F)nc2s1
InChIInChI=1S/C22H19FN4O2S2/c1-13(2)21-26-27-19(28)11-14(24-22(27)31-21)12-30-18-10-6-5-9-17(18)25-20(29)15-7-3-4-8-16(15)23/h3-11,13H,12H2,1-2H3,(H,25,29)
InChIKeyJVXVYTJBXABSEI-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.96
Rot. Bonds6

About 2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide

2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 24790997) has the molecular formula C22H19FN4O2S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
PubChem CID24790997
Molecular FormulaC22H19FN4O2S2
Molecular Weight454.55 g/mol
Exact Mass454.09
IUPAC Name2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
SMILESCC(C)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3F)nc2s1
InChIInChI=1S/C22H19FN4O2S2/c1-13(2)21-26-27-19(28)11-14(24-22(27)31-21)12-30-18-10-6-5-9-17(18)25-20(29)15-7-3-4-8-16(15)23/h3-11,13H,12H2,1-2H3,(H,25,29)
InChIKeyJVXVYTJBXABSEI-UHFFFAOYSA-N
XLogP4.96
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide (CID 24790997) is 2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide is CC(C)c1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3F)nc2s1.
What is the InChIKey of 2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?
The InChIKey is JVXVYTJBXABSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S2/c1-13(2)21-26-27-19(28)11-14(24-22(27)31-21)12-30-18-10-6-5-9-17(18)25-20(29)15-7-3-4-8-16(15)23/h3-11,13H,12H2,1-2H3,(H,25,29).
What are the key properties of 2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?
2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 454.55 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 24790997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).