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

C22H21FN4O3S — CID 121257476

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

4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-ethenyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 121257476) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-ethenyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-ethenyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 121257476
• Molecular Formula: C22H21FN4O3S
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.13
• IUPAC Name: 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-ethenyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: C=Cc1ccc2nc(NC(=O)N3CC=C(c4ncc([C@H](O)CO)cc4F)CC3)sc2c1
• InChI: InChI=1S/C22H21FN4O3S/c1-2-13-3-4-17-19(9-13)31-21(25-17)26-22(30)27-7-5-14(6-8-27)20-16(23)10-15(11-24-20)18(29)12-28/h2-5,9-11,18,28-29H,1,6-8,12H2,(H,25,26,30)/t18-/m1/s1
• InChIKey: IVYRYRMUMFJJIE-GOSISDBHSA-N
• XLogP: 3.82
• TPSA: 98.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-ethenyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 121257476) is 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-ethenyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

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

The canonical SMILES for 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-ethenyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is C=Cc1ccc2nc(NC(=O)N3CC=C(c4ncc([C@H](O)CO)cc4F)CC3)sc2c1.

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

The InChIKey is IVYRYRMUMFJJIE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-2-13-3-4-17-19(9-13)31-21(25-17)26-22(30)27-7-5-14(6-8-27)20-16(23)10-15(11-24-20)18(29)12-28/h2-5,9-11,18,28-29H,1,6-8,12H2,(H,25,26,30)/t18-/m1/s1.

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

4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-ethenyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-(6-ethenyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 121257476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).