N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide

C29H32N6O5S — CID 167847827

About N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide

N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 167847827) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide
• PubChem CID: 167847827
• Molecular Formula: C29H32N6O5S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.22
• IUPAC Name: N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)c2ccc3nonc3c2)C(C)(C)C)cc1
• InChI: InChI=1S/C29H32N6O5S/c1-16-24(41-15-31-16)18-7-5-17(6-8-18)13-30-27(38)23-12-20(36)14-35(23)28(39)25(29(2,3)4)32-26(37)19-9-10-21-22(11-19)34-40-33-21/h5-11,15,20,23,25,36H,12-14H2,1-4H3,(H,30,38)(H,32,37)/t20-,23+,25+/m1/s1
• InChIKey: CAQJVNRZNDENLK-PBXXJUDPSA-N
• XLogP: 3.08
• TPSA: 150.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide?

The IUPAC name of N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide (CID 167847827) is N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide.

What is the SMILES notation for N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide?

The canonical SMILES for N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)c2ccc3nonc3c2)C(C)(C)C)cc1.

What is the InChIKey of N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide?

The InChIKey is CAQJVNRZNDENLK-PBXXJUDPSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-16-24(41-15-31-16)18-7-5-17(6-8-18)13-30-27(38)23-12-20(36)14-35(23)28(39)25(29(2,3)4)32-26(37)19-9-10-21-22(11-19)34-40-33-21/h5-11,15,20,23,25,36H,12-14H2,1-4H3,(H,30,38)(H,32,37)/t20-,23+,25+/m1/s1.

What are the key properties of N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide?

N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 576.68 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 167847827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).