1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride

C21H26Cl2FN5O3S — CID 68992268

About 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride

1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride (PubChem CID 68992268) has the molecular formula C21H26Cl2FN5O3S and a molecular weight of 518.44 g/mol. Its IUPAC name is 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride
• PubChem CID: 68992268
• Molecular Formula: C21H26Cl2FN5O3S
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.11
• IUPAC Name: 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride
• SMILES: Cl.Cl.O=c1sc2ncc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1
• InChI: InChI=1S/C21H24FN5O3S.2ClH/c22-14-9-17-20(25-11-14)31-21(28)27(17)6-5-26-3-1-15(2-4-26)23-12-16-10-18-19(13-24-16)30-8-7-29-18;;/h9-11,13,15,23H,1-8,12H2;2*1H
• InChIKey: NKVGMVVXWMKCKY-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride?

The IUPAC name of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride (CID 68992268) is 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride.

What is the SMILES notation for 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride?

The canonical SMILES for 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride is Cl.Cl.O=c1sc2ncc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1.

What is the InChIKey of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride?

The InChIKey is NKVGMVVXWMKCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S.2ClH/c22-14-9-17-20(25-11-14)31-21(28)27(17)6-5-26-3-1-15(2-4-26)23-12-16-10-18-19(13-24-16)30-8-7-29-18;;/h9-11,13,15,23H,1-8,12H2;2*1H.

What are the key properties of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride?

1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride has a molecular weight of 518.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-one;dihydrochloride is sourced from PubChem (CID 68992268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).