2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C27H22FN5OS — CID 87518915

IUPAC2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(Cc1ccc(-c2cnc3cc(-c4ccncc4)ccn23)cc1F)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C27H22FN5OS/c28-21-13-20(23-16-30-25-14-18(9-12-33(23)25)17-7-10-29-11-8-17)6-5-19(21)15-26(34)32-27-31-22-3-1-2-4-24(22)35-27/h5-14,16H,1-4,15H2,(H,31,32,34)
InChIKeyMMUKHVMPQQKCAT-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.72
Rot. Bonds5

About 2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 87518915) has the molecular formula C27H22FN5OS and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID87518915
Molecular FormulaC27H22FN5OS
Molecular Weight483.57 g/mol
Exact Mass483.15
IUPAC Name2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(Cc1ccc(-c2cnc3cc(-c4ccncc4)ccn23)cc1F)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C27H22FN5OS/c28-21-13-20(23-16-30-25-14-18(9-12-33(23)25)17-7-10-29-11-8-17)6-5-19(21)15-26(34)32-27-31-22-3-1-2-4-24(22)35-27/h5-14,16H,1-4,15H2,(H,31,32,34)
InChIKeyMMUKHVMPQQKCAT-UHFFFAOYSA-N
XLogP5.72
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 87518915) is 2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is O=C(Cc1ccc(-c2cnc3cc(-c4ccncc4)ccn23)cc1F)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is MMUKHVMPQQKCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5OS/c28-21-13-20(23-16-30-25-14-18(9-12-33(23)25)17-7-10-29-11-8-17)6-5-19(21)15-26(34)32-27-31-22-3-1-2-4-24(22)35-27/h5-14,16H,1-4,15H2,(H,31,32,34).
What are the key properties of 2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 483.57 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(7-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 87518915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).