4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile

C29H25N7O5S3 — CID 130179526

About 4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile

4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile (PubChem CID 130179526) has the molecular formula C29H25N7O5S3 and a molecular weight of 647.76 g/mol. Its IUPAC name is 4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile
• PubChem CID: 130179526
• Molecular Formula: C29H25N7O5S3
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.11
• IUPAC Name: 4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile
• SMILES: COc1cc(OCc2csc(N3CCN(S(=O)c4ccc(C#N)cc4)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C29H25N7O5S3/c1-38-20-11-24(22-13-26(41-25(22)12-20)23-15-36-28(32-23)43-29(33-36)39-2)40-16-19-17-42-27(31-19)34-7-9-35(10-8-34)44(37)21-5-3-18(14-30)4-6-21/h3-6,11-13,15,17H,7-10,16H2,1-2H3
• InChIKey: ILJWWMZMSMWLJA-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 131.25 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile?

The IUPAC name of 4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile (CID 130179526) is 4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile.

What is the SMILES notation for 4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile?

The canonical SMILES for 4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile is COc1cc(OCc2csc(N3CCN(S(=O)c4ccc(C#N)cc4)CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

What is the InChIKey of 4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile?

The InChIKey is ILJWWMZMSMWLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O5S3/c1-38-20-11-24(22-13-26(41-25(22)12-20)23-15-36-28(32-23)43-29(33-36)39-2)40-16-19-17-42-27(31-19)34-7-9-35(10-8-34)44(37)21-5-3-18(14-30)4-6-21/h3-6,11-13,15,17H,7-10,16H2,1-2H3.

What are the key properties of 4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile?

4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile has a molecular weight of 647.76 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]piperazin-1-yl]sulfinylbenzonitrile is sourced from PubChem (CID 130179526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).