N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride

C30H25Cl2FN4OS3 — CID 87228685

About N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride

N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride (PubChem CID 87228685) has the molecular formula C30H25Cl2FN4OS3 and a molecular weight of 643.66 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride.

Molecular Properties

• Compound Name: N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride
• PubChem CID: 87228685
• Molecular Formula: C30H25Cl2FN4OS3
• Molecular Weight: 643.66 g/mol
• Exact Mass: 642.06
• IUPAC Name: N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride
• SMILES: Cc1cc2nccc(Sc3cnc(Nc4nc(CCc5ccccc5)cs4)c(Oc4ccc(F)cc4)c3)c2s1.Cl.Cl
• InChI: InChI=1S/C30H23FN4OS3.2ClH/c1-19-15-25-28(38-19)27(13-14-32-25)39-24-16-26(36-23-11-8-21(31)9-12-23)29(33-17-24)35-30-34-22(18-37-30)10-7-20-5-3-2-4-6-20;;/h2-6,8-9,11-18H,7,10H2,1H3,(H,33,34,35);2*1H
• InChIKey: QSNIGDIHVRHRLY-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.66
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride?

The IUPAC name of N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride (CID 87228685) is N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride.

What is the SMILES notation for N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride?

The canonical SMILES for N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride is Cc1cc2nccc(Sc3cnc(Nc4nc(CCc5ccccc5)cs4)c(Oc4ccc(F)cc4)c3)c2s1.Cl.Cl.

What is the InChIKey of N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride?

The InChIKey is QSNIGDIHVRHRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN4OS3.2ClH/c1-19-15-25-28(38-19)27(13-14-32-25)39-24-16-26(36-23-11-8-21(31)9-12-23)29(33-17-24)35-30-34-22(18-37-30)10-7-20-5-3-2-4-6-20;;/h2-6,8-9,11-18H,7,10H2,1H3,(H,33,34,35);2*1H.

What are the key properties of N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride?

N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride has a molecular weight of 643.66 g/mol, XLogP of 9.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-fluorophenoxy)-5-(2-methylthieno[3,2-b]pyridin-7-yl)sulfanyl-2-pyridinyl]-4-(2-phenylethyl)-1,3-thiazol-2-amine;dihydrochloride is sourced from PubChem (CID 87228685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).