N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide

C29H21F2N7O2S2 — CID 166354011

About N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide

N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide (PubChem CID 166354011) has the molecular formula C29H21F2N7O2S2 and a molecular weight of 601.66 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide
• PubChem CID: 166354011
• Molecular Formula: C29H21F2N7O2S2
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.12
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide
• SMILES: O=C(Nc1ccc(-c2nc3ccccc3s2)c(F)c1)C(=O)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1
• InChI: InChI=1S/C29H21F2N7O2S2/c30-18-7-5-17(6-8-18)23-16-38-28(34-23)42-29(35-38)37-13-11-36(12-14-37)27(40)25(39)32-19-9-10-20(21(31)15-19)26-33-22-3-1-2-4-24(22)41-26/h1-10,15-16H,11-14H2,(H,32,39)
• InChIKey: WYLKTXSKWITKJB-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 95.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide?

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide (CID 166354011) is N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide is O=C(Nc1ccc(-c2nc3ccccc3s2)c(F)c1)C(=O)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1.

What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide?

The InChIKey is WYLKTXSKWITKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N7O2S2/c30-18-7-5-17(6-8-18)23-16-38-28(34-23)42-29(35-38)37-13-11-36(12-14-37)27(40)25(39)32-19-9-10-20(21(31)15-19)26-33-22-3-1-2-4-24(22)41-26/h1-10,15-16H,11-14H2,(H,32,39).

What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide?

N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide has a molecular weight of 601.66 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 166354011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).