2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide

C22H17ClN4O3S2 — CID 118618353

About 2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide

2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 118618353) has the molecular formula C22H17ClN4O3S2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
• PubChem CID: 118618353
• Molecular Formula: C22H17ClN4O3S2
• Molecular Weight: 484.99 g/mol
• Exact Mass: 484.04
• IUPAC Name: 2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide
• SMILES: Cc1nc2cc(NC(=O)c3cc4sc(NCCOc5ccc(Cl)cc5)nc4s3)ccc2o1
• InChI: InChI=1S/C22H17ClN4O3S2/c1-12-25-16-10-14(4-7-17(16)30-12)26-20(28)18-11-19-21(31-18)27-22(32-19)24-8-9-29-15-5-2-13(23)3-6-15/h2-7,10-11H,8-9H2,1H3,(H,24,27)(H,26,28)
• InChIKey: UDMXRONDUKRWCJ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.99
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?

The IUPAC name of 2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 118618353) is 2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide.

What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?

The canonical SMILES for 2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide is Cc1nc2cc(NC(=O)c3cc4sc(NCCOc5ccc(Cl)cc5)nc4s3)ccc2o1.

What is the InChIKey of 2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?

The InChIKey is UDMXRONDUKRWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S2/c1-12-25-16-10-14(4-7-17(16)30-12)26-20(28)18-11-19-21(31-18)27-22(32-19)24-8-9-29-15-5-2-13(23)3-6-15/h2-7,10-11H,8-9H2,1H3,(H,24,27)(H,26,28).

What are the key properties of 2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide?

2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 484.99 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenoxy)ethylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 118618353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).