(4-ethylpiperazin-1-yl)-[(3S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanone

C22H31N5O2S — CID 7296386

About (4-ethylpiperazin-1-yl)-[(3S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanone

(4-ethylpiperazin-1-yl)-[(3S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanone (PubChem CID 7296386) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[(3S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: (4-ethylpiperazin-1-yl)-[(3S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanone
• PubChem CID: 7296386
• Molecular Formula: C22H31N5O2S
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.22
• IUPAC Name: (4-ethylpiperazin-1-yl)-[(3S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanone
• SMILES: CCN1CCN(C(=O)[C@H]2CCCN(c3nc(Cc4cccc(OC)c4)ns3)C2)CC1
• InChI: InChI=1S/C22H31N5O2S/c1-3-25-10-12-26(13-11-25)21(28)18-7-5-9-27(16-18)22-23-20(24-30-22)15-17-6-4-8-19(14-17)29-2/h4,6,8,14,18H,3,5,7,9-13,15-16H2,1-2H3/t18-/m0/s1
• InChIKey: FNGFGQYBQWNUBW-SFHVURJKSA-N
• XLogP: 2.52
• TPSA: 61.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4-ethylpiperazin-1-yl)-[(3S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanone (CID 7296386) is (4-ethylpiperazin-1-yl)-[(3S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanone.

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

The canonical SMILES for (4-ethylpiperazin-1-yl)-[(3S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanone is CCN1CCN(C(=O)[C@H]2CCCN(c3nc(Cc4cccc(OC)c4)ns3)C2)CC1.

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

The InChIKey is FNGFGQYBQWNUBW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-3-25-10-12-26(13-11-25)21(28)18-7-5-9-27(16-18)22-23-20(24-30-22)15-17-6-4-8-19(14-17)29-2/h4,6,8,14,18H,3,5,7,9-13,15-16H2,1-2H3/t18-/m0/s1.

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

(4-ethylpiperazin-1-yl)-[(3S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanone has a molecular weight of 429.59 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethylpiperazin-1-yl)-[(3S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 7296386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).