ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate

C30H38ClN3O3S — CID 58494103

About ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate

ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate (PubChem CID 58494103) has the molecular formula C30H38ClN3O3S and a molecular weight of 556.17 g/mol. Its IUPAC name is ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate
• PubChem CID: 58494103
• Molecular Formula: C30H38ClN3O3S
• Molecular Weight: 556.17 g/mol
• Exact Mass: 555.23
• IUPAC Name: ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCC(Cc2cccc(-c3nsc(-c4ccc(OC(C)C)c(Cl)c4)n3)c2CC)CC1
• InChI: InChI=1S/C30H38ClN3O3S/c1-5-24-22(18-21-12-15-34(16-13-21)17-14-28(35)36-6-2)8-7-9-25(24)29-32-30(38-33-29)23-10-11-27(26(31)19-23)37-20(3)4/h7-11,19-21H,5-6,12-18H2,1-4H3
• InChIKey: KFZACDSFGGOCCU-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.17
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate (CID 58494103) is ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate is CCOC(=O)CCN1CCC(Cc2cccc(-c3nsc(-c4ccc(OC(C)C)c(Cl)c4)n3)c2CC)CC1.

What is the InChIKey of ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate?

The InChIKey is KFZACDSFGGOCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O3S/c1-5-24-22(18-21-12-15-34(16-13-21)17-14-28(35)36-6-2)8-7-9-25(24)29-32-30(38-33-29)23-10-11-27(26(31)19-23)37-20(3)4/h7-11,19-21H,5-6,12-18H2,1-4H3.

What are the key properties of ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate?

ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate has a molecular weight of 556.17 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 58494103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).