4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide

C25H22FN5O2S — CID 46344276

IUPAC4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCOc1ccc2nc(NC(=O)CCCc3nc4cccnc4n3Cc3ccc(F)cc3)sc2c1
InChIInChI=1S/C25H22FN5O2S/c1-33-18-11-12-19-21(14-18)34-25(29-19)30-23(32)6-2-5-22-28-20-4-3-13-27-24(20)31(22)15-16-7-9-17(26)10-8-16/h3-4,7-14H,2,5-6,15H2,1H3,(H,29,30,32)
InChIKeyCIZNLUMTCRNTCI-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.20
Rot. Bonds8

About 4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide

4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 46344276) has the molecular formula C25H22FN5O2S and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
PubChem CID46344276
Molecular FormulaC25H22FN5O2S
Molecular Weight475.55 g/mol
Exact Mass475.15
IUPAC Name4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCOc1ccc2nc(NC(=O)CCCc3nc4cccnc4n3Cc3ccc(F)cc3)sc2c1
InChIInChI=1S/C25H22FN5O2S/c1-33-18-11-12-19-21(14-18)34-25(29-19)30-23(32)6-2-5-22-28-20-4-3-13-27-24(20)31(22)15-16-7-9-17(26)10-8-16/h3-4,7-14H,2,5-6,15H2,1H3,(H,29,30,32)
InChIKeyCIZNLUMTCRNTCI-UHFFFAOYSA-N
XLogP5.20
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide (CID 46344276) is 4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide is COc1ccc2nc(NC(=O)CCCc3nc4cccnc4n3Cc3ccc(F)cc3)sc2c1.
What is the InChIKey of 4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is CIZNLUMTCRNTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2S/c1-33-18-11-12-19-21(14-18)34-25(29-19)30-23(32)6-2-5-22-28-20-4-3-13-27-24(20)31(22)15-16-7-9-17(26)10-8-16/h3-4,7-14H,2,5-6,15H2,1H3,(H,29,30,32).
What are the key properties of 4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 475.55 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 46344276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).