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

C26H26Cl3FN6OS3 — CID 66994445

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

N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-3-(piperidin-4-ylmethyl)-1,2,4-thiadiazol-5-amine;trihydrochloride (PubChem CID 66994445) has the molecular formula C26H26Cl3FN6OS3 and a molecular weight of 660.09 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-3-(piperidin-4-ylmethyl)-1,2,4-thiadiazol-5-amine;trihydrochloride.

Molecular Properties

• Compound Name: N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-3-(piperidin-4-ylmethyl)-1,2,4-thiadiazol-5-amine;trihydrochloride
• PubChem CID: 66994445
• Molecular Formula: C26H26Cl3FN6OS3
• Molecular Weight: 660.09 g/mol
• Exact Mass: 658.04
• IUPAC Name: N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-3-(piperidin-4-ylmethyl)-1,2,4-thiadiazol-5-amine;trihydrochloride
• SMILES: Cl.Cl.Cl.Fc1ccc(Oc2cc(Sc3ccnc4ccsc34)cnc2Nc2nc(CC3CCNCC3)ns2)cc1
• InChI: InChI=1S/C26H23FN6OS3.3ClH/c27-17-1-3-18(4-2-17)34-21-14-19(36-22-7-11-29-20-8-12-35-24(20)22)15-30-25(21)32-26-31-23(33-37-26)13-16-5-9-28-10-6-16;;;/h1-4,7-8,11-12,14-16,28H,5-6,9-10,13H2,(H,30,31,32,33);3*1H
• InChIKey: DHDKNSLTKLEARC-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 84.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.09
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-3-(piperidin-4-ylmethyl)-1,2,4-thiadiazol-5-amine;trihydrochloride (CID 66994445) is N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-3-(piperidin-4-ylmethyl)-1,2,4-thiadiazol-5-amine;trihydrochloride.

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

The canonical SMILES for N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-3-(piperidin-4-ylmethyl)-1,2,4-thiadiazol-5-amine;trihydrochloride is Cl.Cl.Cl.Fc1ccc(Oc2cc(Sc3ccnc4ccsc34)cnc2Nc2nc(CC3CCNCC3)ns2)cc1.

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

The InChIKey is DHDKNSLTKLEARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6OS3.3ClH/c27-17-1-3-18(4-2-17)34-21-14-19(36-22-7-11-29-20-8-12-35-24(20)22)15-30-25(21)32-26-31-23(33-37-26)13-16-5-9-28-10-6-16;;;/h1-4,7-8,11-12,14-16,28H,5-6,9-10,13H2,(H,30,31,32,33);3*1H.

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

N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-3-(piperidin-4-ylmethyl)-1,2,4-thiadiazol-5-amine;trihydrochloride has a molecular weight of 660.09 g/mol, XLogP of 8.18, 8 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-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-3-(piperidin-4-ylmethyl)-1,2,4-thiadiazol-5-amine;trihydrochloride is sourced from PubChem (CID 66994445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).