4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide

C27H22N2O3S2 — CID 19496930

About 4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide

4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide (PubChem CID 19496930) has the molecular formula C27H22N2O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide
• PubChem CID: 19496930
• Molecular Formula: C27H22N2O3S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.11
• IUPAC Name: 4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide
• SMILES: COc1ccccc1OCc1csc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
• InChI: InChI=1S/C27H22N2O3S2/c1-17-7-12-21-24(13-17)34-27(29-21)19-8-10-20(11-9-19)28-26(30)25-14-18(16-33-25)15-32-23-6-4-3-5-22(23)31-2/h3-14,16H,15H2,1-2H3,(H,28,30)
• InChIKey: NMXPWNUAHOUYJI-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide?

The IUPAC name of 4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide (CID 19496930) is 4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide.

What is the SMILES notation for 4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide?

The canonical SMILES for 4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide is COc1ccccc1OCc1csc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1.

What is the InChIKey of 4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide?

The InChIKey is NMXPWNUAHOUYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3S2/c1-17-7-12-21-24(13-17)34-27(29-21)19-8-10-20(11-9-19)28-26(30)25-14-18(16-33-25)15-32-23-6-4-3-5-22(23)31-2/h3-14,16H,15H2,1-2H3,(H,28,30).

What are the key properties of 4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide?

4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methoxyphenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 19496930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).