N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride

C26H25Cl2FN6O2S2 — CID 87228924

About N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride

N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride (PubChem CID 87228924) has the molecular formula C26H25Cl2FN6O2S2 and a molecular weight of 607.56 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride.

Molecular Properties

• Compound Name: N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride
• PubChem CID: 87228924
• Molecular Formula: C26H25Cl2FN6O2S2
• Molecular Weight: 607.56 g/mol
• Exact Mass: 606.08
• IUPAC Name: N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride
• SMILES: Cc1noc2nccc(Sc3cnc(Nc4nc(C5CCNCC5)cs4)c(Oc4ccc(F)cc4)c3)c12.Cl.Cl
• InChI: InChI=1S/C26H23FN6O2S2.2ClH/c1-15-23-22(8-11-29-25(23)35-33-15)37-19-12-21(34-18-4-2-17(27)3-5-18)24(30-13-19)32-26-31-20(14-36-26)16-6-9-28-10-7-16;;/h2-5,8,11-14,16,28H,6-7,9-10H2,1H3,(H,30,31,32);2*1H
• InChIKey: QPBKBYCMTSJZEQ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.56
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride?

The IUPAC name of N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride (CID 87228924) is N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride.

What is the SMILES notation for N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride?

The canonical SMILES for N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride is Cc1noc2nccc(Sc3cnc(Nc4nc(C5CCNCC5)cs4)c(Oc4ccc(F)cc4)c3)c12.Cl.Cl.

What is the InChIKey of N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride?

The InChIKey is QPBKBYCMTSJZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2S2.2ClH/c1-15-23-22(8-11-29-25(23)35-33-15)37-19-12-21(34-18-4-2-17(27)3-5-18)24(30-13-19)32-26-31-20(14-36-26)16-6-9-28-10-7-16;;/h2-5,8,11-14,16,28H,6-7,9-10H2,1H3,(H,30,31,32);2*1H.

What are the key properties of N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride?

N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride has a molecular weight of 607.56 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;dihydrochloride is sourced from PubChem (CID 87228924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).