1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone

C22H29N5O3S — CID 3615969

About 1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 3615969) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 3615969
• Molecular Formula: C22H29N5O3S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.20
• IUPAC Name: 1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone
• SMILES: COc1cccc(Cc2nsc(N3CCCC(C(=O)N4CCN(C(C)=O)CC4)C3)n2)c1
• InChI: InChI=1S/C22H29N5O3S/c1-16(28)25-9-11-26(12-10-25)21(29)18-6-4-8-27(15-18)22-23-20(24-31-22)14-17-5-3-7-19(13-17)30-2/h3,5,7,13,18H,4,6,8-12,14-15H2,1-2H3
• InChIKey: IKCKGFZGTSUTCF-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 78.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone (CID 3615969) is 1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone is COc1cccc(Cc2nsc(N3CCCC(C(=O)N4CCN(C(C)=O)CC4)C3)n2)c1.

What is the InChIKey of 1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is IKCKGFZGTSUTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-16(28)25-9-11-26(12-10-25)21(29)18-6-4-8-27(15-18)22-23-20(24-31-22)14-17-5-3-7-19(13-17)30-2/h3,5,7,13,18H,4,6,8-12,14-15H2,1-2H3.

What are the key properties of 1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone?

1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 443.57 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3615969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).