4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C21H16N2O4S2 — CID 19484376

About 4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 19484376) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
• PubChem CID: 19484376
• Molecular Formula: C21H16N2O4S2
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.06
• IUPAC Name: 4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
• SMILES: Cc1cccc2sc(NC(=O)c3cc(COc4ccc5c(c4)OCO5)cs3)nc12
• InChI: InChI=1S/C21H16N2O4S2/c1-12-3-2-4-17-19(12)22-21(29-17)23-20(24)18-7-13(10-28-18)9-25-14-5-6-15-16(8-14)27-11-26-15/h2-8,10H,9,11H2,1H3,(H,22,23,24)
• InChIKey: LTDOMTADBOCZJJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?

The IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 19484376) is 4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?

The canonical SMILES for 4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is Cc1cccc2sc(NC(=O)c3cc(COc4ccc5c(c4)OCO5)cs3)nc12.

What is the InChIKey of 4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?

The InChIKey is LTDOMTADBOCZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-12-3-2-4-17-19(12)22-21(29-17)23-20(24)18-7-13(10-28-18)9-25-14-5-6-15-16(8-14)27-11-26-15/h2-8,10H,9,11H2,1H3,(H,22,23,24).

What are the key properties of 4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?

4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 19484376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).