4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid

C24H24F3N5O6S3 — CID 67486856

About 4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid

4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67486856) has the molecular formula C24H24F3N5O6S3 and a molecular weight of 631.68 g/mol. Its IUPAC name is 4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67486856
• Molecular Formula: C24H24F3N5O6S3
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.08
• IUPAC Name: 4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccsc1S(=O)(=O)Nc1cccc2cc(-c3ncc(CN4CCN(C(=O)O)CC4)s3)[nH]c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23N5O4S3.C2HF3O2/c1-14-5-10-32-21(14)34(30,31)25-17-4-2-3-15-11-18(24-19(15)17)20-23-12-16(33-20)13-26-6-8-27(9-7-26)22(28)29;3-2(4,5)1(6)7/h2-5,10-12,24-25H,6-9,13H2,1H3,(H,28,29);(H,6,7)
• InChIKey: MYBALSLFCYHUPJ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 155.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67486856) is 4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ccsc1S(=O)(=O)Nc1cccc2cc(-c3ncc(CN4CCN(C(=O)O)CC4)s3)[nH]c12.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is MYBALSLFCYHUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S3.C2HF3O2/c1-14-5-10-32-21(14)34(30,31)25-17-4-2-3-15-11-18(24-19(15)17)20-23-12-16(33-20)13-26-6-8-27(9-7-26)22(28)29;3-2(4,5)1(6)7/h2-5,10-12,24-25H,6-9,13H2,1H3,(H,28,29);(H,6,7).

What are the key properties of 4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 631.68 g/mol, XLogP of 4.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[7-[(3-methylthiophen-2-yl)sulfonylamino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67486856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).