2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C22H21FN4O4S2 — CID 129235714

About 2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235714) has the molecular formula C22H21FN4O4S2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• PubChem CID: 129235714
• Molecular Formula: C22H21FN4O4S2
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.10
• IUPAC Name: 2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1sc(N(c2ccc(C#N)cc2F)[C@@H](CO)Cc2ccccc2)nc1C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C22H21FN4O4S2/c1-14-20(21(29)26-33(2,30)31)25-22(32-14)27(19-9-8-16(12-24)11-18(19)23)17(13-28)10-15-6-4-3-5-7-15/h3-9,11,17,28H,10,13H2,1-2H3,(H,26,29)/t17-/m1/s1
• InChIKey: FRSDVBMCELZZCE-QGZVFWFLSA-N
• XLogP: 2.89
• TPSA: 123.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235714) is 2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is Cc1sc(N(c2ccc(C#N)cc2F)[C@@H](CO)Cc2ccccc2)nc1C(=O)NS(C)(=O)=O.

What is the InChIKey of 2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The InChIKey is FRSDVBMCELZZCE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21FN4O4S2/c1-14-20(21(29)26-33(2,30)31)25-22(32-14)27(19-9-8-16(12-24)11-18(19)23)17(13-28)10-15-6-4-3-5-7-15/h3-9,11,17,28H,10,13H2,1-2H3,(H,26,29)/t17-/m1/s1.

What are the key properties of 2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyano-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]anilino)-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).