N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide

C21H20N4O4S — CID 46329910

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

N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46329910) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46329910
• Molecular Formula: C21H20N4O4S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.12
• IUPAC Name: N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1nnc(C(=O)Nc2cccc(C(=O)NC(C)c3ccc4c(c3)OCCO4)c2)s1
• InChI: InChI=1S/C21H20N4O4S/c1-12(14-6-7-17-18(11-14)29-9-8-28-17)22-19(26)15-4-3-5-16(10-15)23-20(27)21-25-24-13(2)30-21/h3-7,10-12H,8-9H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: WIRJLZCUKVXFLF-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide (CID 46329910) is N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide is Cc1nnc(C(=O)Nc2cccc(C(=O)NC(C)c3ccc4c(c3)OCCO4)c2)s1.

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

The InChIKey is WIRJLZCUKVXFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-12(14-6-7-17-18(11-14)29-9-8-28-17)22-19(26)15-4-3-5-16(10-15)23-20(27)21-25-24-13(2)30-21/h3-7,10-12H,8-9H2,1-2H3,(H,22,26)(H,23,27).

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

N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46329910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).