N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C24H28F2N6O5S2 — CID 169251709

About N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 169251709) has the molecular formula C24H28F2N6O5S2 and a molecular weight of 582.66 g/mol. Its IUPAC name is N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 169251709
• Molecular Formula: C24H28F2N6O5S2
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.15
• IUPAC Name: N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• SMILES: CCOc1cncc(-c2cnc(C(=O)N[C@@H](c3cccc(NS(=O)(=O)C(F)F)c3)[C@@H](C)N3CCOCC3)s2)n1
• InChI: InChI=1S/C24H28F2N6O5S2/c1-3-37-20-14-27-12-18(29-20)19-13-28-23(38-19)22(33)30-21(15(2)32-7-9-36-10-8-32)16-5-4-6-17(11-16)31-39(34,35)24(25)26/h4-6,11-15,21,24,31H,3,7-10H2,1-2H3,(H,30,33)/t15-,21-/m1/s1
• InChIKey: WOLQOCQOLWTOBD-QVKFZJNVSA-N
• XLogP: 3.15
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 169251709) is N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@@H](c3cccc(NS(=O)(=O)C(F)F)c3)[C@@H](C)N3CCOCC3)s2)n1.

What is the InChIKey of N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

The InChIKey is WOLQOCQOLWTOBD-QVKFZJNVSA-N. The full InChI is InChI=1S/C24H28F2N6O5S2/c1-3-37-20-14-27-12-18(29-20)19-13-28-23(38-19)22(33)30-21(15(2)32-7-9-36-10-8-32)16-5-4-6-17(11-16)31-39(34,35)24(25)26/h4-6,11-15,21,24,31H,3,7-10H2,1-2H3,(H,30,33)/t15-,21-/m1/s1.

What are the key properties of N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?

N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 582.66 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-1-[3-(difluoromethylsulfonylamino)phenyl]-2-morpholin-4-ylpropyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 169251709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).