N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C21H20F2N4O4S — CID 56597493

About N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 56597493) has the molecular formula C21H20F2N4O4S and a molecular weight of 462.48 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 56597493
• Molecular Formula: C21H20F2N4O4S
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.12
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: O=C(Nc1nc2ccc(F)cc2s1)N1CC=C(c2ncc([C@H](O)[C@@H](O)CO)cc2F)CC1
• InChI: InChI=1S/C21H20F2N4O4S/c22-13-1-2-15-17(8-13)32-20(25-15)26-21(31)27-5-3-11(4-6-27)18-14(23)7-12(9-24-18)19(30)16(29)10-28/h1-3,7-9,16,19,28-30H,4-6,10H2,(H,25,26,31)/t16-,19-/m0/s1
• InChIKey: KMKFKAZDHHWIJX-LPHOPBHVSA-N
• XLogP: 2.68
• TPSA: 118.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 56597493) is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)N1CC=C(c2ncc([C@H](O)[C@@H](O)CO)cc2F)CC1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is KMKFKAZDHHWIJX-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H20F2N4O4S/c22-13-1-2-15-17(8-13)32-20(25-15)26-21(31)27-5-3-11(4-6-27)18-14(23)7-12(9-24-18)19(30)16(29)10-28/h1-3,7-9,16,19,28-30H,4-6,10H2,(H,25,26,31)/t16-,19-/m0/s1.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 462.48 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 56597493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).