3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid

C21H19N5O6S — CID 155269976

About 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid

3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid (PubChem CID 155269976) has the molecular formula C21H19N5O6S and a molecular weight of 469.48 g/mol. Its IUPAC name is 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
• PubChem CID: 155269976
• Molecular Formula: C21H19N5O6S
• Molecular Weight: 469.48 g/mol
• Exact Mass: 469.11
• IUPAC Name: 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCc1nnc(-c2csc(C(=O)c3cn(C(=O)O)c4ccccc34)n2)o1
• InChI: InChI=1S/C21H19N5O6S/c1-21(2,3)32-19(28)22-8-15-24-25-17(31-15)13-10-33-18(23-13)16(27)12-9-26(20(29)30)14-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3,(H,22,28)(H,29,30)
• InChIKey: SSKPYMQNMKNUOK-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 149.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.48
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid?

The IUPAC name of 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid (CID 155269976) is 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid.

What is the SMILES notation for 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid?

The canonical SMILES for 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid is CC(C)(C)OC(=O)NCc1nnc(-c2csc(C(=O)c3cn(C(=O)O)c4ccccc34)n2)o1.

What is the InChIKey of 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid?

The InChIKey is SSKPYMQNMKNUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6S/c1-21(2,3)32-19(28)22-8-15-24-25-17(31-15)13-10-33-18(23-13)16(27)12-9-26(20(29)30)14-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3,(H,22,28)(H,29,30).

What are the key properties of 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid?

3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid has a molecular weight of 469.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-oxadiazol-2-yl]-1,3-thiazole-2-carbonyl]indole-1-carboxylic acid is sourced from PubChem (CID 155269976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).