1-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4-methylidenecyclohexan-1-ol

C25H24N4O4S2 — CID 130375626

About 1-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4-methylidenecyclohexan-1-ol

1-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4-methylidenecyclohexan-1-ol (PubChem CID 130375626) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4-methylidenecyclohexan-1-ol
• PubChem CID: 130375626
• Molecular Formula: C25H24N4O4S2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.12
• IUPAC Name: 1-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4-methylidenecyclohexan-1-ol
• SMILES: C=C1CCC(O)(c2nc(COc3cc(OC)cc4oc(-c5cn6nc(C)sc6n5)cc34)cs2)CC1
• InChI: InChI=1S/C25H24N4O4S2/c1-14-4-6-25(30,7-5-14)23-26-16(13-34-23)12-32-20-8-17(31-3)9-21-18(20)10-22(33-21)19-11-29-24(27-19)35-15(2)28-29/h8-11,13,30H,1,4-7,12H2,2-3H3
• InChIKey: UAAQAAOACIWORH-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 94.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4-methylidenecyclohexan-1-ol (CID 130375626) is 1-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4-methylidenecyclohexan-1-ol.

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

The canonical SMILES for 1-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4-methylidenecyclohexan-1-ol is C=C1CCC(O)(c2nc(COc3cc(OC)cc4oc(-c5cn6nc(C)sc6n5)cc34)cs2)CC1.

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

The InChIKey is UAAQAAOACIWORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-14-4-6-25(30,7-5-14)23-26-16(13-34-23)12-32-20-8-17(31-3)9-21-18(20)10-22(33-21)19-11-29-24(27-19)35-15(2)28-29/h8-11,13,30H,1,4-7,12H2,2-3H3.

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

1-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4-methylidenecyclohexan-1-ol has a molecular weight of 508.63 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-methoxy-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 130375626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).