3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide

C25H25ClN4O4S — CID 43997367

About 3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide (PubChem CID 43997367) has the molecular formula C25H25ClN4O4S and a molecular weight of 513.02 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
• PubChem CID: 43997367
• Molecular Formula: C25H25ClN4O4S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.13
• IUPAC Name: 3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
• SMILES: COc1ccc2nc(N(CCN3CCOCC3)C(=O)c3c(-c4ccccc4Cl)noc3C)sc2c1
• InChI: InChI=1S/C25H25ClN4O4S/c1-16-22(23(28-34-16)18-5-3-4-6-19(18)26)24(31)30(10-9-29-11-13-33-14-12-29)25-27-20-8-7-17(32-2)15-21(20)35-25/h3-8,15H,9-14H2,1-2H3
• InChIKey: IIIDIIVIYJYGAE-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 80.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide (CID 43997367) is 3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide is COc1ccc2nc(N(CCN3CCOCC3)C(=O)c3c(-c4ccccc4Cl)noc3C)sc2c1.

What is the InChIKey of 3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide?

The InChIKey is IIIDIIVIYJYGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4S/c1-16-22(23(28-34-16)18-5-3-4-6-19(18)26)24(31)30(10-9-29-11-13-33-14-12-29)25-27-20-8-7-17(32-2)15-21(20)35-25/h3-8,15H,9-14H2,1-2H3.

What are the key properties of 3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 43997367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).