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

C27H25ClFN5O3S4 — CID 87229076

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

N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-2-amine;hydrochloride (PubChem CID 87229076) has the molecular formula C27H25ClFN5O3S4 and a molecular weight of 650.25 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-2-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-2-amine;hydrochloride
• PubChem CID: 87229076
• Molecular Formula: C27H25ClFN5O3S4
• Molecular Weight: 650.25 g/mol
• Exact Mass: 649.05
• IUPAC Name: N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-2-amine;hydrochloride
• SMILES: CS(=O)(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccc(F)cc3)n2)CC1.Cl
• InChI: InChI=1S/C27H24FN5O3S4.ClH/c1-40(34,35)33-11-7-17(8-12-33)22-16-38-27(31-22)32-26-23(36-19-4-2-18(28)3-5-19)14-20(15-30-26)39-24-6-10-29-21-9-13-37-25(21)24;/h2-6,9-10,13-17H,7-8,11-12H2,1H3,(H,30,31,32);1H
• InChIKey: YOAUDISXLQZLNO-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.25
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
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]-4-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-2-amine;hydrochloride?

The IUPAC name of N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-2-amine;hydrochloride (CID 87229076) is N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-2-amine;hydrochloride.

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

The canonical SMILES for N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-2-amine;hydrochloride is CS(=O)(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccc(F)cc3)n2)CC1.Cl.

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

The InChIKey is YOAUDISXLQZLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O3S4.ClH/c1-40(34,35)33-11-7-17(8-12-33)22-16-38-27(31-22)32-26-23(36-19-4-2-18(28)3-5-19)14-20(15-30-26)39-24-6-10-29-21-9-13-37-25(21)24;/h2-6,9-10,13-17H,7-8,11-12H2,1H3,(H,30,31,32);1H.

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

N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-2-amine;hydrochloride has a molecular weight of 650.25 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 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]-4-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-2-amine;hydrochloride is sourced from PubChem (CID 87229076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).