N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide

C20H22N4O3S — CID 4235962

About N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide

N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 4235962) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
• PubChem CID: 4235962
• Molecular Formula: C20H22N4O3S
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.14
• IUPAC Name: N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cccc(Cc2nsc(N3CCCC3C(=O)NCc3ccco3)n2)c1
• InChI: InChI=1S/C20H22N4O3S/c1-26-15-6-2-5-14(11-15)12-18-22-20(28-23-18)24-9-3-8-17(24)19(25)21-13-16-7-4-10-27-16/h2,4-7,10-11,17H,3,8-9,12-13H2,1H3,(H,21,25)
• InChIKey: MMEGXHXQYIYRJZ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide (CID 4235962) is N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide is COc1cccc(Cc2nsc(N3CCCC3C(=O)NCc3ccco3)n2)c1.

What is the InChIKey of N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?

The InChIKey is MMEGXHXQYIYRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-26-15-6-2-5-14(11-15)12-18-22-20(28-23-18)24-9-3-8-17(24)19(25)21-13-16-7-4-10-27-16/h2,4-7,10-11,17H,3,8-9,12-13H2,1H3,(H,21,25).

What are the key properties of N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide?

N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 4235962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).