3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide

C22H16F2N4O2S — CID 146781566

IUPAC3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide
SMILESCC(=O)Nc1nc2ccc(-c3cc(C(=O)Nc4ccc(F)cc4F)ccc3C)nc2s1
InChIInChI=1S/C22H16F2N4O2S/c1-11-3-4-13(20(30)26-18-6-5-14(23)10-16(18)24)9-15(11)17-7-8-19-21(27-17)31-22(28-19)25-12(2)29/h3-10H,1-2H3,(H,26,30)(H,25,28,29)
InChIKeyRTTUODUIUVDZMH-UHFFFAOYSA-N
MW438.46 g/mol
LogP5.16
Rot. Bonds4

About 3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide

3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide (PubChem CID 146781566) has the molecular formula C22H16F2N4O2S and a molecular weight of 438.46 g/mol. Its IUPAC name is 3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide
PubChem CID146781566
Molecular FormulaC22H16F2N4O2S
Molecular Weight438.46 g/mol
Exact Mass438.10
IUPAC Name3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide
SMILESCC(=O)Nc1nc2ccc(-c3cc(C(=O)Nc4ccc(F)cc4F)ccc3C)nc2s1
InChIInChI=1S/C22H16F2N4O2S/c1-11-3-4-13(20(30)26-18-6-5-14(23)10-16(18)24)9-15(11)17-7-8-19-21(27-17)31-22(28-19)25-12(2)29/h3-10H,1-2H3,(H,26,30)(H,25,28,29)
InChIKeyRTTUODUIUVDZMH-UHFFFAOYSA-N
XLogP5.16
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide?
The IUPAC name of 3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide (CID 146781566) is 3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide.
What is the SMILES notation for 3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide?
The canonical SMILES for 3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide is CC(=O)Nc1nc2ccc(-c3cc(C(=O)Nc4ccc(F)cc4F)ccc3C)nc2s1.
What is the InChIKey of 3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide?
The InChIKey is RTTUODUIUVDZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O2S/c1-11-3-4-13(20(30)26-18-6-5-14(23)10-16(18)24)9-15(11)17-7-8-19-21(27-17)31-22(28-19)25-12(2)29/h3-10H,1-2H3,(H,26,30)(H,25,28,29).
What are the key properties of 3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide?
3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide has a molecular weight of 438.46 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide is sourced from PubChem (CID 146781566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).