N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine

C41H40F2N8S4 — CID 159659130

About N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine

N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine (PubChem CID 159659130) has the molecular formula C41H40F2N8S4 and a molecular weight of 811.09 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
• PubChem CID: 159659130
• Molecular Formula: C41H40F2N8S4
• Molecular Weight: 811.09 g/mol
• Exact Mass: 810.22
• IUPAC Name: N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine
• SMILES: CC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C.CC1NCCCC1c1cc2c(Nc3ccc4scnc4c3)c(F)cnc2s1
• InChI: InChI=1S/C21H21FN4S2.C20H19FN4S2/c1-12-14(4-3-7-26(12)2)19-9-15-20(16(22)10-23-21(15)28-19)25-13-5-6-18-17(8-13)24-11-27-18;1-11-13(3-2-6-22-11)18-8-14-19(15(21)9-23-20(14)27-18)25-12-4-5-17-16(7-12)24-10-26-17/h5-6,8-12,14H,3-4,7H2,1-2H3,(H,23,25);4-5,7-11,13,22H,2-3,6H2,1H3,(H,23,25)
• InChIKey: MSOKLPVFAJNLAY-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 90.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.09
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine?

The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine (CID 159659130) is N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine.

What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine?

The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine is CC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C.CC1NCCCC1c1cc2c(Nc3ccc4scnc4c3)c(F)cnc2s1.

What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine?

The InChIKey is MSOKLPVFAJNLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4S2.C20H19FN4S2/c1-12-14(4-3-7-26(12)2)19-9-15-20(16(22)10-23-21(15)28-19)25-13-5-6-18-17(8-13)24-11-27-18;1-11-13(3-2-6-22-11)18-8-14-19(15(21)9-23-20(14)27-18)25-12-4-5-17-16(7-12)24-10-26-17/h5-6,8-12,14H,3-4,7H2,1-2H3,(H,23,25);4-5,7-11,13,22H,2-3,6H2,1H3,(H,23,25).

What are the key properties of N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine?

N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine has a molecular weight of 811.09 g/mol, XLogP of 11.63, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-5-yl)-2-(1,2-dimethylpiperidin-3-yl)-5-fluorothieno[2,3-b]pyridin-4-amine;N-(1,3-benzothiazol-5-yl)-5-fluoro-2-(2-methylpiperidin-3-yl)thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 159659130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).