N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide

C21H16N2O3S2 — CID 112765317

About N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide (PubChem CID 112765317) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
• PubChem CID: 112765317
• Molecular Formula: C21H16N2O3S2
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.06
• IUPAC Name: N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
• SMILES: O=C(NCc1nc2ccccc2s1)c1ccc(-c2ccc3c(c2)OCCO3)s1
• InChI: InChI=1S/C21H16N2O3S2/c24-21(22-12-20-23-14-3-1-2-4-18(14)28-20)19-8-7-17(27-19)13-5-6-15-16(11-13)26-10-9-25-15/h1-8,11H,9-10,12H2,(H,22,24)
• InChIKey: JQKVMLLHDBMHAX-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide (CID 112765317) is N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide is O=C(NCc1nc2ccccc2s1)c1ccc(-c2ccc3c(c2)OCCO3)s1.

What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?

The InChIKey is JQKVMLLHDBMHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c24-21(22-12-20-23-14-3-1-2-4-18(14)28-20)19-8-7-17(27-19)13-5-6-15-16(11-13)26-10-9-25-15/h1-8,11H,9-10,12H2,(H,22,24).

What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?

N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide is sourced from PubChem (CID 112765317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).