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

C23H33N5O2S — CID 143409782

IUPACtert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(Cc2cn3cc(-c4ccccc4N)nc3s2)CC1
InChIInChI=1S/C21H27N5O2S.C2H6/c1-21(2,3)28-20(27)25-10-8-24(9-11-25)12-15-13-26-14-18(23-19(26)29-15)16-6-4-5-7-17(16)22;1-2/h4-7,13-14H,8-12,22H2,1-3H3;1-2H3
InChIKeyJDTMWHPMVIWLNI-UHFFFAOYSA-N
MW443.62 g/mol
LogP4.72
Rot. Bonds3

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

tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane (PubChem CID 143409782) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane
PubChem CID143409782
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Nametert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(Cc2cn3cc(-c4ccccc4N)nc3s2)CC1
InChIInChI=1S/C21H27N5O2S.C2H6/c1-21(2,3)28-20(27)25-10-8-24(9-11-25)12-15-13-26-14-18(23-19(26)29-15)16-6-4-5-7-17(16)22;1-2/h4-7,13-14H,8-12,22H2,1-3H3;1-2H3
InChIKeyJDTMWHPMVIWLNI-UHFFFAOYSA-N
XLogP4.72
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 54.72
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-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate
CID 59680103
tert-butyl 4-[[4-[3-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]prop-2-enyl]phenyl]methyl]piperazine-1-carboxylate
CID 176646281
tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate
CID 25232525
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 53397861
tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate
CID 143408549
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
CID 138620623
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane (CID 143409782) is tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCN(Cc2cn3cc(-c4ccccc4N)nc3s2)CC1.
What is the InChIKey of tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane?
The InChIKey is JDTMWHPMVIWLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S.C2H6/c1-21(2,3)28-20(27)25-10-8-24(9-11-25)12-15-13-26-14-18(23-19(26)29-15)16-6-4-5-7-17(16)22;1-2/h4-7,13-14H,8-12,22H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane has a molecular weight of 443.62 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 143409782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).