ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate

C32H32F3N9O3S — CID 178068599

About ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate

ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate (PubChem CID 178068599) has the molecular formula C32H32F3N9O3S and a molecular weight of 679.73 g/mol. Its IUPAC name is ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate
• PubChem CID: 178068599
• Molecular Formula: C32H32F3N9O3S
• Molecular Weight: 679.73 g/mol
• Exact Mass: 679.23
• IUPAC Name: ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cnc(-c2nnc(Nc3cc4nc(-c5ccc(OC(F)(F)F)cc5)n(C5CC5)c4cc3N3CCN(CC)CC3)s2)cn1
• InChI: InChI=1S/C32H32F3N9O3S/c1-3-42-11-13-43(14-12-42)26-16-27-23(38-28(44(27)20-7-8-20)19-5-9-21(10-6-19)47-32(33,34)35)15-22(26)39-31-41-40-29(48-31)24-17-37-25(18-36-24)30(45)46-4-2/h5-6,9-10,15-18,20H,3-4,7-8,11-14H2,1-2H3,(H,39,41)
• InChIKey: VQKXWWKLZCSNCA-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 123.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.73
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate?

The IUPAC name of ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate (CID 178068599) is ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate.

What is the SMILES notation for ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate?

The canonical SMILES for ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate is CCOC(=O)c1cnc(-c2nnc(Nc3cc4nc(-c5ccc(OC(F)(F)F)cc5)n(C5CC5)c4cc3N3CCN(CC)CC3)s2)cn1.

What is the InChIKey of ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate?

The InChIKey is VQKXWWKLZCSNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N9O3S/c1-3-42-11-13-43(14-12-42)26-16-27-23(38-28(44(27)20-7-8-20)19-5-9-21(10-6-19)47-32(33,34)35)15-22(26)39-31-41-40-29(48-31)24-17-37-25(18-36-24)30(45)46-4-2/h5-6,9-10,15-18,20H,3-4,7-8,11-14H2,1-2H3,(H,39,41).

What are the key properties of ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate?

ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate has a molecular weight of 679.73 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-[[1-cyclopropyl-6-(4-ethylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 178068599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).