bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate

C21H38N4O5S — CID 123140740

IUPACbis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCCN(CC)CCOC(=O)C1NC(=O)N2C1SC(C)(C)C2C(=O)OCCN(CC)CC
InChIInChI=1S/C21H38N4O5S/c1-7-23(8-2)11-13-29-18(26)15-17-25(20(28)22-15)16(21(5,6)31-17)19(27)30-14-12-24(9-3)10-4/h15-17H,7-14H2,1-6H3,(H,22,28)
InChIKeyVLIIAAPKSQULOD-UHFFFAOYSA-N
MW458.63 g/mol
LogP1.37
Rot. Bonds12

About bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate

bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate (PubChem CID 123140740) has the molecular formula C21H38N4O5S and a molecular weight of 458.63 g/mol. Its IUPAC name is bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate.

Molecular Properties

Compound Namebis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
PubChem CID123140740
Molecular FormulaC21H38N4O5S
Molecular Weight458.63 g/mol
Exact Mass458.26
IUPAC Namebis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCCN(CC)CCOC(=O)C1NC(=O)N2C1SC(C)(C)C2C(=O)OCCN(CC)CC
InChIInChI=1S/C21H38N4O5S/c1-7-23(8-2)11-13-29-18(26)15-17-25(20(28)22-15)16(21(5,6)31-17)19(27)30-14-12-24(9-3)10-4/h15-17H,7-14H2,1-6H3,(H,22,28)
InChIKeyVLIIAAPKSQULOD-UHFFFAOYSA-N
XLogP1.37
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropyl (7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 24747497
8-Hydroxypenillic acid
CID 6451507
dimethyl (7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 24747406
dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 90148313
(3S,7R,7aR)-dimethyl 2,2-dimethyl-5-oxohexahydroimidazo[5,1-b]thiazole-3,7-dicarboxylate
CID 90148314
disodium;(3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 156602435
dimethyl (3S,7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 156602451
disodium;(7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 25011528
Dipropyl 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 73757616
dimethyl (3R,7S,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 90661720
dimethyl (7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 25011526
Dimethyl 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 73757605

Frequently Asked Questions

What is the IUPAC name of bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The IUPAC name of bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate (CID 123140740) is bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate.
What is the SMILES notation for bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The canonical SMILES for bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate is CCN(CC)CCOC(=O)C1NC(=O)N2C1SC(C)(C)C2C(=O)OCCN(CC)CC.
What is the InChIKey of bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The InChIKey is VLIIAAPKSQULOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O5S/c1-7-23(8-2)11-13-29-18(26)15-17-25(20(28)22-15)16(21(5,6)31-17)19(27)30-14-12-24(9-3)10-4/h15-17H,7-14H2,1-6H3,(H,22,28).
What are the key properties of bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate has a molecular weight of 458.63 g/mol, XLogP of 1.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate is sourced from PubChem (CID 123140740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).