[4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone

C35H35N5O5S — CID 139372606

About [4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone

[4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone (PubChem CID 139372606) has the molecular formula C35H35N5O5S and a molecular weight of 637.76 g/mol. Its IUPAC name is [4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone
• PubChem CID: 139372606
• Molecular Formula: C35H35N5O5S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.24
• IUPAC Name: [4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone
• SMILES: COc1cc(COc2cccc(-c3ccc(C(=O)N4CCN(CCCO)CC4)cc3)c2)c2cc(-c3cn4nc(C)sc4n3)oc2c1
• InChI: InChI=1S/C35H35N5O5S/c1-23-37-40-21-31(36-35(40)46-23)33-20-30-27(18-29(43-2)19-32(30)45-33)22-44-28-6-3-5-26(17-28)24-7-9-25(10-8-24)34(42)39-14-12-38(13-15-39)11-4-16-41/h3,5-10,17-21,41H,4,11-16,22H2,1-2H3
• InChIKey: BINVBWXUYUOKTI-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 105.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone?

The IUPAC name of [4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone (CID 139372606) is [4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone.

What is the SMILES notation for [4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone?

The canonical SMILES for [4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone is COc1cc(COc2cccc(-c3ccc(C(=O)N4CCN(CCCO)CC4)cc3)c2)c2cc(-c3cn4nc(C)sc4n3)oc2c1.

What is the InChIKey of [4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone?

The InChIKey is BINVBWXUYUOKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O5S/c1-23-37-40-21-31(36-35(40)46-23)33-20-30-27(18-29(43-2)19-32(30)45-33)22-44-28-6-3-5-26(17-28)24-7-9-25(10-8-24)34(42)39-14-12-38(13-15-39)11-4-16-41/h3,5-10,17-21,41H,4,11-16,22H2,1-2H3.

What are the key properties of [4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone?

[4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone has a molecular weight of 637.76 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-hydroxypropyl)piperazin-1-yl]-[4-[3-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]phenyl]methanone is sourced from PubChem (CID 139372606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).