4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane

C31H30N6O4S3 — CID 145146199

About 4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane

4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane (PubChem CID 145146199) has the molecular formula C31H30N6O4S3 and a molecular weight of 646.82 g/mol. Its IUPAC name is 4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane.

Molecular Properties

• Compound Name: 4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane
• PubChem CID: 145146199
• Molecular Formula: C31H30N6O4S3
• Molecular Weight: 646.82 g/mol
• Exact Mass: 646.15
• IUPAC Name: 4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane
• SMILES: C1CCOC1.CNC(=O)c1ccc(-c2nc(COc3cc(OC)cc4nc(-c5cn6nc(C7CC7)sc6n5)sc34)cs2)cc1
• InChI: InChI=1S/C27H22N6O3S3.C4H8O/c1-28-23(34)14-3-5-15(6-4-14)24-29-17(13-37-24)12-36-21-10-18(35-2)9-19-22(21)38-26(30-19)20-11-33-27(31-20)39-25(32-33)16-7-8-16;1-2-4-5-3-1/h3-6,9-11,13,16H,7-8,12H2,1-2H3,(H,28,34);1-4H2
• InChIKey: ZNWBNNSKDPLTPF-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.82
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane?

The IUPAC name of 4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane (CID 145146199) is 4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane.

What is the SMILES notation for 4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane?

The canonical SMILES for 4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane is C1CCOC1.CNC(=O)c1ccc(-c2nc(COc3cc(OC)cc4nc(-c5cn6nc(C7CC7)sc6n5)sc34)cs2)cc1.

What is the InChIKey of 4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane?

The InChIKey is ZNWBNNSKDPLTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3S3.C4H8O/c1-28-23(34)14-3-5-15(6-4-14)24-29-17(13-37-24)12-36-21-10-18(35-2)9-19-22(21)38-26(30-19)20-11-33-27(31-20)39-25(32-33)16-7-8-16;1-2-4-5-3-1/h3-6,9-11,13,16H,7-8,12H2,1-2H3,(H,28,34);1-4H2.

What are the key properties of 4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane?

4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane has a molecular weight of 646.82 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2-cyclopropylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-5-methoxy-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide;oxolane is sourced from PubChem (CID 145146199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).