2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide

C24H21ClN4O3S — CID 55517443

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide (PubChem CID 55517443) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 55517443
• Molecular Formula: C24H21ClN4O3S
• Molecular Weight: 480.98 g/mol
• Exact Mass: 480.10
• IUPAC Name: 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide
• SMILES: Cn1ccnc1-c1sc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)nc1-c1ccccc1
• InChI: InChI=1S/C24H21ClN4O3S/c1-29-9-8-26-23(29)22-20(16-6-3-2-4-7-16)28-24(33-22)27-19(30)14-15-12-17(25)21-18(13-15)31-10-5-11-32-21/h2-4,6-9,12-13H,5,10-11,14H2,1H3,(H,27,28,30)
• InChIKey: RGXUPDKVUXRDPB-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.98
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide (CID 55517443) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide is Cn1ccnc1-c1sc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)nc1-c1ccccc1.

What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is RGXUPDKVUXRDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c1-29-9-8-26-23(29)22-20(16-6-3-2-4-7-16)28-24(33-22)27-19(30)14-15-12-17(25)21-18(13-15)31-10-5-11-32-21/h2-4,6-9,12-13H,5,10-11,14H2,1H3,(H,27,28,30).

What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide?

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 480.98 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 55517443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).