tert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate

C27H32ClN7O2S — CID 90421143

IUPACtert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate
SMILESCCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(Cl)cc2)ns1
InChIInChI=1S/C27H32ClN7O2S/c1-6-21-24(32(5)25-30-23(31-38-25)18-7-9-19(28)10-8-18)35-17-20(11-12-22(35)29-21)33-13-15-34(16-14-33)26(36)37-27(2,3)4/h7-12,17H,6,13-16H2,1-5H3
InChIKeyYYALHEQOEMMRDS-UHFFFAOYSA-N
MW554.12 g/mol
LogP5.89
Rot. Bonds5

About tert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate (PubChem CID 90421143) has the molecular formula C27H32ClN7O2S and a molecular weight of 554.12 g/mol. Its IUPAC name is tert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate
PubChem CID90421143
Molecular FormulaC27H32ClN7O2S
Molecular Weight554.12 g/mol
Exact Mass553.20
IUPAC Nametert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate
SMILESCCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(Cl)cc2)ns1
InChIInChI=1S/C27H32ClN7O2S/c1-6-21-24(32(5)25-30-23(31-38-25)18-7-9-19(28)10-8-18)35-17-20(11-12-22(35)29-21)33-13-15-34(16-14-33)26(36)37-27(2,3)4/h7-12,17H,6,13-16H2,1-5H3
InChIKeyYYALHEQOEMMRDS-UHFFFAOYSA-N
XLogP5.89
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.12
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid
CID 130272829
4-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid
CID 130274142
tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate
CID 165478374
4-(4-chlorophenyl)-N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl]-N-methyl-1,3-thiazol-2-amine
CID 78427517
4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylic acid
CID 130273086
1-[4-[2-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-3-(methylamino)propan-1-one
CID 130283570
2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetamide;2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-2-oxoacetic acid
CID 157327035
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 170316305
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851995
N-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-2-ethylimidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
CID 90446897
tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-isocyano-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate;methane
CID 157334528

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate (CID 90421143) is tert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate is CCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(Cl)cc2)ns1.
What is the InChIKey of tert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate?
The InChIKey is YYALHEQOEMMRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O2S/c1-6-21-24(32(5)25-30-23(31-38-25)18-7-9-19(28)10-8-18)35-17-20(11-12-22(35)29-21)33-13-15-34(16-14-33)26(36)37-27(2,3)4/h7-12,17H,6,13-16H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate has a molecular weight of 554.12 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90421143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).