ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate

C24H33N7O3S — CID 50825544

About ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate

ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate (PubChem CID 50825544) has the molecular formula C24H33N7O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate
• PubChem CID: 50825544
• Molecular Formula: C24H33N7O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.24
• IUPAC Name: ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)N1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(C)c4)nc3s2)CC1
• InChI: InChI=1S/C24H33N7O3S/c1-6-34-18(32)15-25-21(33)29-10-12-30(13-11-29)23-28-31-20(27-24(3,4)5)19(26-22(31)35-23)17-9-7-8-16(2)14-17/h7-9,14,27H,6,10-13,15H2,1-5H3,(H,25,33)
• InChIKey: KYIUCRBOMWFXQG-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate?

The IUPAC name of ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate (CID 50825544) is ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate?

The canonical SMILES for ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(C)c4)nc3s2)CC1.

What is the InChIKey of ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate?

The InChIKey is KYIUCRBOMWFXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3S/c1-6-34-18(32)15-25-21(33)29-10-12-30(13-11-29)23-28-31-20(27-24(3,4)5)19(26-22(31)35-23)17-9-7-8-16(2)14-17/h7-9,14,27H,6,10-13,15H2,1-5H3,(H,25,33).

What are the key properties of ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate?

ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate has a molecular weight of 499.64 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 50825544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).