N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride

C26H25Cl3FN5OS3 — CID 140549467

About N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride

N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride (PubChem CID 140549467) has the molecular formula C26H25Cl3FN5OS3 and a molecular weight of 645.08 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride.

Molecular Properties

• Compound Name: N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride
• PubChem CID: 140549467
• Molecular Formula: C26H25Cl3FN5OS3
• Molecular Weight: 645.08 g/mol
• Exact Mass: 643.03
• IUPAC Name: N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride
• SMILES: Cl.Cl.Cl.Fc1ccc(Oc2cc(Sc3ccnc4ccsc34)cnc2Nc2nc(C3CCNCC3)cs2)cc1
• InChI: InChI=1S/C26H22FN5OS3.3ClH/c27-17-1-3-18(4-2-17)33-22-13-19(36-23-7-11-29-20-8-12-34-24(20)23)14-30-25(22)32-26-31-21(15-35-26)16-5-9-28-10-6-16;;;/h1-4,7-8,11-16,28H,5-6,9-10H2,(H,30,31,32);3*1H
• InChIKey: FPXDNAVYBCUIFI-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 71.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.08
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride?

The IUPAC name of N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride (CID 140549467) is N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride.

What is the SMILES notation for N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride?

The canonical SMILES for N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride is Cl.Cl.Cl.Fc1ccc(Oc2cc(Sc3ccnc4ccsc34)cnc2Nc2nc(C3CCNCC3)cs2)cc1.

What is the InChIKey of N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride?

The InChIKey is FPXDNAVYBCUIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5OS3.3ClH/c27-17-1-3-18(4-2-17)33-22-13-19(36-23-7-11-29-20-8-12-34-24(20)23)14-30-25(22)32-26-31-21(15-35-26)16-5-9-28-10-6-16;;;/h1-4,7-8,11-16,28H,5-6,9-10H2,(H,30,31,32);3*1H.

What are the key properties of N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride?

N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride has a molecular weight of 645.08 g/mol, XLogP of 8.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine;trihydrochloride is sourced from PubChem (CID 140549467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).