5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide

C24H22N4O3S — CID 55383750

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide (PubChem CID 55383750) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
• PubChem CID: 55383750
• Molecular Formula: C24H22N4O3S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.14
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
• SMILES: CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
• InChI: InChI=1S/C24H22N4O3S/c1-16(17-3-6-19(7-4-17)28-15-25-14-26-28)27(2)24(29)23-10-9-22(32-23)18-5-8-20-21(13-18)31-12-11-30-20/h3-10,13-16H,11-12H2,1-2H3
• InChIKey: ZJXIVEBJWPXDDM-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide (CID 55383750) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide is CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1.

What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide?

The InChIKey is ZJXIVEBJWPXDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-16(17-3-6-19(7-4-17)28-15-25-14-26-28)27(2)24(29)23-10-9-22(32-23)18-5-8-20-21(13-18)31-12-11-30-20/h3-10,13-16H,11-12H2,1-2H3.

What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide?

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55383750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).