4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

C20H27N5O3S — CID 1402982

About 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 1402982) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
• PubChem CID: 1402982
• Molecular Formula: C20H27N5O3S
• Molecular Weight: 417.54 g/mol
• Exact Mass: 417.18
• IUPAC Name: 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
• SMILES: COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)CC1
• InChI: InChI=1S/C20H27N5O3S/c1-14(2)19-22-23-20(29-19)21-17(26)8-9-18(27)25-12-10-24(11-13-25)15-6-4-5-7-16(15)28-3/h4-7,14H,8-13H2,1-3H3,(H,21,23,26)
• InChIKey: AOVRYWXEMQXTMV-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?

The IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 1402982) is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

What is the SMILES notation for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?

The canonical SMILES for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)CC1.

What is the InChIKey of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?

The InChIKey is AOVRYWXEMQXTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-14(2)19-22-23-20(29-19)21-17(26)8-9-18(27)25-12-10-24(11-13-25)15-6-4-5-7-16(15)28-3/h4-7,14H,8-13H2,1-3H3,(H,21,23,26).

What are the key properties of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?

4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 417.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 1402982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).