N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C21H17N3O6S — CID 18568111

About N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 18568111) has the molecular formula C21H17N3O6S and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 18568111
• Molecular Formula: C21H17N3O6S
• Molecular Weight: 439.45 g/mol
• Exact Mass: 439.08
• IUPAC Name: N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H17N3O6S/c25-19(22-8-12-1-3-15-17(5-12)29-10-27-15)7-14-9-31-21(23-14)24-20(26)13-2-4-16-18(6-13)30-11-28-16/h1-6,9H,7-8,10-11H2,(H,22,25)(H,23,24,26)
• InChIKey: MCVKPMZNRRJEGT-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 108.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.45
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 18568111) is N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is MCVKPMZNRRJEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S/c25-19(22-8-12-1-3-15-17(5-12)29-10-27-15)7-14-9-31-21(23-14)24-20(26)13-2-4-16-18(6-13)30-11-28-16/h1-6,9H,7-8,10-11H2,(H,22,25)(H,23,24,26).

What are the key properties of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?

N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18568111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).