tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate

C15H23IN6O2S — CID 66749627

IUPACtert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNc2nn3c(I)cnc3s2)CC1
InChIInChI=1S/C15H23IN6O2S/c1-15(2,3)24-14(23)21-8-6-20(7-9-21)5-4-17-12-19-22-11(16)10-18-13(22)25-12/h10H,4-9H2,1-3H3,(H,17,19)
InChIKeyFYKFKOVDFGBTOW-UHFFFAOYSA-N
MW478.36 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate (PubChem CID 66749627) has the molecular formula C15H23IN6O2S and a molecular weight of 478.36 g/mol. Its IUPAC name is tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate
PubChem CID66749627
Molecular FormulaC15H23IN6O2S
Molecular Weight478.36 g/mol
Exact Mass478.06
IUPAC Nametert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNc2nn3c(I)cnc3s2)CC1
InChIInChI=1S/C15H23IN6O2S/c1-15(2,3)24-14(23)21-8-6-20(7-9-21)5-4-17-12-19-22-11(16)10-18-13(22)25-12/h10H,4-9H2,1-3H3,(H,17,19)
InChIKeyFYKFKOVDFGBTOW-UHFFFAOYSA-N
XLogP2.36
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate 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

tert-butyl 4-[2-(1,3-thiazol-5-ylmethylamino)ethyl]piperazine-1-carboxylate
CID 103792925
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate
CID 153291318
tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate
CID 110397582
tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111535871
tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate
CID 175194066
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538
tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 107243559
tert-butyl 4-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxylate
CID 54595637
tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
CID 103916751
tert-butyl 4-[2-(cyclobutylmethylamino)ethyl]piperazine-1-carboxylate
CID 107243510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate (CID 66749627) is tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNc2nn3c(I)cnc3s2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate?
The InChIKey is FYKFKOVDFGBTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IN6O2S/c1-15(2,3)24-14(23)21-8-6-20(7-9-21)5-4-17-12-19-22-11(16)10-18-13(22)25-12/h10H,4-9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate has a molecular weight of 478.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(5-iodoimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 66749627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).