tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate

C21H27N5O2S — CID 59680103

IUPACtert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cn3c(-c4ccccc4N)csc3n2)CC1
InChIInChI=1S/C21H27N5O2S/c1-21(2,3)28-20(27)25-10-8-24(9-11-25)12-15-13-26-18(14-29-19(26)23-15)16-6-4-5-7-17(16)22/h4-7,13-14H,8-12,22H2,1-3H3
InChIKeyABRPTEMHUIUQBB-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate (PubChem CID 59680103) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate
PubChem CID59680103
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Nametert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cn3c(-c4ccccc4N)csc3n2)CC1
InChIInChI=1S/C21H27N5O2S/c1-21(2,3)28-20(27)25-10-8-24(9-11-25)12-15-13-26-18(14-29-19(26)23-15)16-6-4-5-7-17(16)22/h4-7,13-14H,8-12,22H2,1-3H3
InChIKeyABRPTEMHUIUQBB-UHFFFAOYSA-N
XLogP3.70
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene
CID 143409245
tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane
CID 143409782
tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 170903622
tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate
CID 25232525
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537
tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate
CID 78903563
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228
tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole
CID 160541989
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
2-amino-1-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119837375

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate (CID 59680103) is tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cn3c(-c4ccccc4N)csc3n2)CC1.
What is the InChIKey of tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ABRPTEMHUIUQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-21(2,3)28-20(27)25-10-8-24(9-11-25)12-15-13-26-18(14-29-19(26)23-15)16-6-4-5-7-17(16)22/h4-7,13-14H,8-12,22H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate has a molecular weight of 413.55 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59680103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).