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

C22H23F2N5O6S2 — CID 169251380

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

N-[(R)-[3-(difluoromethylsulfonylamino)phenyl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 169251380) has the molecular formula C22H23F2N5O6S2 and a molecular weight of 555.59 g/mol. Its IUPAC name is N-[(R)-[3-(difluoromethylsulfonylamino)phenyl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(R)-[3-(difluoromethylsulfonylamino)phenyl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
• PubChem CID: 169251380
• Molecular Formula: C22H23F2N5O6S2
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.11
• IUPAC Name: N-[(R)-[3-(difluoromethylsulfonylamino)phenyl]-[(2R)-1,4-dioxan-2-yl]methyl]-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]3COCCO3)s2)n1
• InChI: InChI=1S/C22H23F2N5O6S2/c1-2-34-18-11-25-9-15(27-18)17-10-26-21(36-17)20(30)28-19(16-12-33-6-7-35-16)13-4-3-5-14(8-13)29-37(31,32)22(23)24/h3-5,8-11,16,19,22,29H,2,6-7,12H2,1H3,(H,28,30)/t16-,19+/m0/s1
• InChIKey: LNTZMNRMCZSRMA-QFBILLFUSA-N
• XLogP: 2.85
• TPSA: 141.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(R)-[3-(difluoromethylsulfonylamino)phenyl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 169251380) is N-[(R)-[3-(difluoromethylsulfonylamino)phenyl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for N-[(R)-[3-(difluoromethylsulfonylamino)phenyl]-[(2R)-1,4-dioxan-2-yl]methyl]-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]3COCCO3)s2)n1.

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

The InChIKey is LNTZMNRMCZSRMA-QFBILLFUSA-N. The full InChI is InChI=1S/C22H23F2N5O6S2/c1-2-34-18-11-25-9-15(27-18)17-10-26-21(36-17)20(30)28-19(16-12-33-6-7-35-16)13-4-3-5-14(8-13)29-37(31,32)22(23)24/h3-5,8-11,16,19,22,29H,2,6-7,12H2,1H3,(H,28,30)/t16-,19+/m0/s1.

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

N-[(R)-[3-(difluoromethylsulfonylamino)phenyl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 555.59 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-[3-(difluoromethylsulfonylamino)phenyl]-[(2R)-1,4-dioxan-2-yl]methyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 169251380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).