N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C20H19N3O4S2 — CID 55369025

About N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 55369025) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 55369025
• Molecular Formula: C20H19N3O4S2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.08
• IUPAC Name: N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
• SMILES: CN(Cc1ccc2c(c1)OCCO2)C(=O)Cc1csc(NC(=O)c2cccs2)n1
• InChI: InChI=1S/C20H19N3O4S2/c1-23(11-13-4-5-15-16(9-13)27-7-6-26-15)18(24)10-14-12-29-20(21-14)22-19(25)17-3-2-8-28-17/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,21,22,25)
• InChIKey: XVMRRVNFNDIKRH-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 55369025) is N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)Cc1csc(NC(=O)c2cccs2)n1.

What is the InChIKey of N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is XVMRRVNFNDIKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-23(11-13-4-5-15-16(9-13)27-7-6-26-15)18(24)10-14-12-29-20(21-14)22-19(25)17-3-2-8-28-17/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,21,22,25).

What are the key properties of N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?

N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55369025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).