2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane

C24H31F2N5O3S — CID 144595150

About 2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane

2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane (PubChem CID 144595150) has the molecular formula C24H31F2N5O3S and a molecular weight of 507.61 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane
• PubChem CID: 144595150
• Molecular Formula: C24H31F2N5O3S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.21
• IUPAC Name: 2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane
• SMILES: C1CCOC1.Cn1cc(NC(=O)c2csc(-c3c(F)cccc3F)n2)cn1.N[C@@H]1CCCOCC1
• InChI: InChI=1S/C14H10F2N4OS.C6H13NO.C4H8O/c1-20-6-8(5-17-20)18-13(21)11-7-22-14(19-11)12-9(15)3-2-4-10(12)16;7-6-2-1-4-8-5-3-6;1-2-4-5-3-1/h2-7H,1H3,(H,18,21);6H,1-5,7H2;1-4H2/t;6-;/m.1./s1
• InChIKey: HVNPNJNVUPAAAS-KDKNQRMFSA-N
• XLogP: 4.39
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane?

The IUPAC name of 2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane (CID 144595150) is 2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane.

What is the SMILES notation for 2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane?

The canonical SMILES for 2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane is C1CCOC1.Cn1cc(NC(=O)c2csc(-c3c(F)cccc3F)n2)cn1.N[C@@H]1CCCOCC1.

What is the InChIKey of 2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane?

The InChIKey is HVNPNJNVUPAAAS-KDKNQRMFSA-N. The full InChI is InChI=1S/C14H10F2N4OS.C6H13NO.C4H8O/c1-20-6-8(5-17-20)18-13(21)11-7-22-14(19-11)12-9(15)3-2-4-10(12)16;7-6-2-1-4-8-5-3-6;1-2-4-5-3-1/h2-7H,1H3,(H,18,21);6H,1-5,7H2;1-4H2/t;6-;/m.1./s1.

What are the key properties of 2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane?

2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane has a molecular weight of 507.61 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane is sourced from PubChem (CID 144595150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).