4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide

C26H31N7OS — CID 50825558

About 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide

4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 50825558) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
• PubChem CID: 50825558
• Molecular Formula: C26H31N7OS
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.23
• IUPAC Name: 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
• SMILES: Cc1cccc(NC(=O)N2CCN(c3nn4c(NC(C)(C)C)c(-c5ccccc5)nc4s3)CC2)c1
• InChI: InChI=1S/C26H31N7OS/c1-18-9-8-12-20(17-18)27-23(34)31-13-15-32(16-14-31)25-30-33-22(29-26(2,3)4)21(28-24(33)35-25)19-10-6-5-7-11-19/h5-12,17,29H,13-16H2,1-4H3,(H,27,34)
• InChIKey: WRTIZEPPCHRGSN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 77.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 50825558) is 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3nn4c(NC(C)(C)C)c(-c5ccccc5)nc4s3)CC2)c1.

What is the InChIKey of 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?

The InChIKey is WRTIZEPPCHRGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7OS/c1-18-9-8-12-20(17-18)27-23(34)31-13-15-32(16-14-31)25-30-33-22(29-26(2,3)4)21(28-24(33)35-25)19-10-6-5-7-11-19/h5-12,17,29H,13-16H2,1-4H3,(H,27,34).

What are the key properties of 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?

4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 50825558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).