4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid

C25H20N4O4S — CID 122670169

IUPAC4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid
SMILESCc1cc(Nc2ccc3occc3n2)nc(-c2cnc(C(C)(O)c3ccc(C(=O)O)cc3)s2)c1
InChIInChI=1S/C25H20N4O4S/c1-14-11-18(28-22(12-14)29-21-8-7-19-17(27-21)9-10-33-19)20-13-26-24(34-20)25(2,32)16-5-3-15(4-6-16)23(30)31/h3-13,32H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyHJTDXEVGMAOYPQ-UHFFFAOYSA-N
MW472.53 g/mol
LogP5.35
Rot. Bonds6

About 4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid

4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid (PubChem CID 122670169) has the molecular formula C25H20N4O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid
PubChem CID122670169
Molecular FormulaC25H20N4O4S
Molecular Weight472.53 g/mol
Exact Mass472.12
IUPAC Name4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid
SMILESCc1cc(Nc2ccc3occc3n2)nc(-c2cnc(C(C)(O)c3ccc(C(=O)O)cc3)s2)c1
InChIInChI=1S/C25H20N4O4S/c1-14-11-18(28-22(12-14)29-21-8-7-19-17(27-21)9-10-33-19)20-13-26-24(34-20)25(2,32)16-5-3-15(4-6-16)23(30)31/h3-13,32H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyHJTDXEVGMAOYPQ-UHFFFAOYSA-N
XLogP5.35
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid?
The IUPAC name of 4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid (CID 122670169) is 4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid.
What is the SMILES notation for 4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid?
The canonical SMILES for 4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid is Cc1cc(Nc2ccc3occc3n2)nc(-c2cnc(C(C)(O)c3ccc(C(=O)O)cc3)s2)c1.
What is the InChIKey of 4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid?
The InChIKey is HJTDXEVGMAOYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4S/c1-14-11-18(28-22(12-14)29-21-8-7-19-17(27-21)9-10-33-19)20-13-26-24(34-20)25(2,32)16-5-3-15(4-6-16)23(30)31/h3-13,32H,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid?
4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid has a molecular weight of 472.53 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[6-(furo[3,2-b]pyridin-5-ylamino)-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]benzoic acid is sourced from PubChem (CID 122670169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).