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

C23H31N7O3S — CID 50825572

IUPACethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(c2nn3c(NC(C)(C)C)c(-c4ccccc4)nc3s2)CC1
InChIInChI=1S/C23H31N7O3S/c1-5-33-17(31)15-24-20(32)28-11-13-29(14-12-28)22-27-30-19(26-23(2,3)4)18(25-21(30)34-22)16-9-7-6-8-10-16/h6-10,26H,5,11-15H2,1-4H3,(H,24,32)
InChIKeyPQLGQAMBBWUUCE-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.06
Rot. Bonds6

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

ethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate (PubChem CID 50825572) has the molecular formula C23H31N7O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is ethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate
PubChem CID50825572
Molecular FormulaC23H31N7O3S
Molecular Weight485.61 g/mol
Exact Mass485.22
IUPAC Nameethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCN(c2nn3c(NC(C)(C)C)c(-c4ccccc4)nc3s2)CC1
InChIInChI=1S/C23H31N7O3S/c1-5-33-17(31)15-24-20(32)28-11-13-29(14-12-28)22-27-30-19(26-23(2,3)4)18(25-21(30)34-22)16-9-7-6-8-10-16/h6-10,26H,5,11-15H2,1-4H3,(H,24,32)
InChIKeyPQLGQAMBBWUUCE-UHFFFAOYSA-N
XLogP3.06
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide
CID 50825542
4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 50825558
4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 50825587
N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
CID 50825382
N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
CID 95050355
4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 50825416
1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 50825689
N-tert-butyl-6-[4-(diethylamino)phenyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 50825895
N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
CID 95050342
[4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 50825788
N-tert-butyl-2-(4-cyclohexylpiperazin-1-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 50825881

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[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-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate (CID 50825572) is ethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[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-phenylimidazo[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-phenylimidazo[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(-c4ccccc4)nc3s2)CC1.
What is the InChIKey of ethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate?
The InChIKey is PQLGQAMBBWUUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3S/c1-5-33-17(31)15-24-20(32)28-11-13-29(14-12-28)22-27-30-19(26-23(2,3)4)18(25-21(30)34-22)16-9-7-6-8-10-16/h6-10,26H,5,11-15H2,1-4H3,(H,24,32).
What are the key properties of ethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate?
ethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate has a molecular weight of 485.61 g/mol, XLogP of 3.06, 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-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 50825572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).