ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate

C25H34N6O3S — CID 50772487

IUPACethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)c2nn3c(NC(C)(C)C)c(-c4ccccc4)nc3s2)CC1
InChIInChI=1S/C25H34N6O3S/c1-6-34-22(33)18-12-14-30(15-13-18)19(32)16-29(5)24-28-31-21(27-25(2,3)4)20(26-23(31)35-24)17-10-8-7-9-11-17/h7-11,18,27H,6,12-16H2,1-5H3
InChIKeyQNYQAMSJTKPIHZ-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.91
Rot. Bonds7

About ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate (PubChem CID 50772487) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate
PubChem CID50772487
Molecular FormulaC25H34N6O3S
Molecular Weight498.65 g/mol
Exact Mass498.24
IUPAC Nameethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)c2nn3c(NC(C)(C)C)c(-c4ccccc4)nc3s2)CC1
InChIInChI=1S/C25H34N6O3S/c1-6-34-22(33)18-12-14-30(15-13-18)19(32)16-29(5)24-28-31-21(27-25(2,3)4)20(26-23(31)35-24)17-10-8-7-9-11-17/h7-11,18,27H,6,12-16H2,1-5H3
InChIKeyQNYQAMSJTKPIHZ-UHFFFAOYSA-N
XLogP3.91
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate
CID 95057059
1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone
CID 50772130
2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(2-methoxyethyl)acetamide
CID 50772340
ethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate
CID 50825572
N-butyl-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
CID 50772421
ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate
CID 90605738
N-butyl-2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetamide
CID 50772528
2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide
CID 50772557
2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95057015
2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
CID 95057018
2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 95057030
2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[2-(diethylamino)ethyl]acetamide
CID 50772567

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate (CID 50772487) is ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(C)c2nn3c(NC(C)(C)C)c(-c4ccccc4)nc3s2)CC1.
What is the InChIKey of ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate?
The InChIKey is QNYQAMSJTKPIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3S/c1-6-34-22(33)18-12-14-30(15-13-18)19(32)16-29(5)24-28-31-21(27-25(2,3)4)20(26-23(31)35-24)17-10-8-7-9-11-17/h7-11,18,27H,6,12-16H2,1-5H3.
What are the key properties of ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate has a molecular weight of 498.65 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 50772487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).