(4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone

C26H31N5O2S — CID 3278017

About (4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone

(4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone (PubChem CID 3278017) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
• PubChem CID: 3278017
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: (4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
• SMILES: COc1cccc(Cc2nsc(N3CCCC3C(=O)N3CCN(Cc4ccccc4)CC3)n2)c1
• InChI: InChI=1S/C26H31N5O2S/c1-33-22-10-5-9-21(17-22)18-24-27-26(34-28-24)31-12-6-11-23(31)25(32)30-15-13-29(14-16-30)19-20-7-3-2-4-8-20/h2-5,7-10,17,23H,6,11-16,18-19H2,1H3
• InChIKey: YESUGAKXRRVVPW-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 61.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone?

The IUPAC name of (4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone (CID 3278017) is (4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone.

What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone?

The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone is COc1cccc(Cc2nsc(N3CCCC3C(=O)N3CCN(Cc4ccccc4)CC3)n2)c1.

What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone?

The InChIKey is YESUGAKXRRVVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-33-22-10-5-9-21(17-22)18-24-27-26(34-28-24)31-12-6-11-23(31)25(32)30-15-13-29(14-16-30)19-20-7-3-2-4-8-20/h2-5,7-10,17,23H,6,11-16,18-19H2,1H3.

What are the key properties of (4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone?

(4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone has a molecular weight of 477.63 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzylpiperazin-1-yl)-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 3278017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).