5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide

C25H24N2O4S2 — CID 46466481

About 5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide

5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 46466481) has the molecular formula C25H24N2O4S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
• PubChem CID: 46466481
• Molecular Formula: C25H24N2O4S2
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.12
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
• SMILES: COc1cc(CNC(=O)c2ccc(-c3nc4ccccc4s3)s2)ccc1OCC1CCCO1
• InChI: InChI=1S/C25H24N2O4S2/c1-29-20-13-16(8-9-19(20)31-15-17-5-4-12-30-17)14-26-24(28)22-10-11-23(32-22)25-27-18-6-2-3-7-21(18)33-25/h2-3,6-11,13,17H,4-5,12,14-15H2,1H3,(H,26,28)
• InChIKey: ZTCZCYSWPYAGHE-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 46466481) is 5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide is COc1cc(CNC(=O)c2ccc(-c3nc4ccccc4s3)s2)ccc1OCC1CCCO1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide?

The InChIKey is ZTCZCYSWPYAGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S2/c1-29-20-13-16(8-9-19(20)31-15-17-5-4-12-30-17)14-26-24(28)22-10-11-23(32-22)25-27-18-6-2-3-7-21(18)33-25/h2-3,6-11,13,17H,4-5,12,14-15H2,1H3,(H,26,28).

What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide?

5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 46466481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).