5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid

C26H23N7O6S — CID 122507522

About 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid

5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid (PubChem CID 122507522) has the molecular formula C26H23N7O6S and a molecular weight of 561.58 g/mol. Its IUPAC name is 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid
• PubChem CID: 122507522
• Molecular Formula: C26H23N7O6S
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.14
• IUPAC Name: 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid
• SMILES: Cc1cc(C(=O)Nc2cccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)O)c4)s3)c2)no1
• InChI: InChI=1S/C26H23N7O6S/c1-14-10-19(31-39-14)21(34)28-17-7-5-6-15(11-17)22-29-30-23(40-22)32(25(37)38-26(2,3)4)18-8-9-20-16(12-18)13-27-33(20)24(35)36/h5-13H,1-4H3,(H,28,34)(H,35,36)
• InChIKey: NHVGSZWZDVVUME-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 165.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid?

The IUPAC name of 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid (CID 122507522) is 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid.

What is the SMILES notation for 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid?

The canonical SMILES for 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid is Cc1cc(C(=O)Nc2cccc(-c3nnc(N(C(=O)OC(C)(C)C)c4ccc5c(cnn5C(=O)O)c4)s3)c2)no1.

What is the InChIKey of 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid?

The InChIKey is NHVGSZWZDVVUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O6S/c1-14-10-19(31-39-14)21(34)28-17-7-5-6-15(11-17)22-29-30-23(40-22)32(25(37)38-26(2,3)4)18-8-9-20-16(12-18)13-27-33(20)24(35)36/h5-13H,1-4H3,(H,28,34)(H,35,36).

What are the key properties of 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid?

5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid has a molecular weight of 561.58 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid is sourced from PubChem (CID 122507522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).