tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate

C18H28N6O2S — CID 111730497

IUPACtert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\Cc1cn2ccsc2n1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28N6O2S/c1-5-19-15(20-10-14-12-24-8-9-27-16(24)21-14)23-7-6-13(11-23)22-17(25)26-18(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,19,20)(H,22,25)
InChIKeyWQMXBPLJLIDWAL-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730497) has the molecular formula C18H28N6O2S and a molecular weight of 392.53 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730497
Molecular FormulaC18H28N6O2S
Molecular Weight392.53 g/mol
Exact Mass392.20
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\Cc1cn2ccsc2n1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28N6O2S/c1-5-19-15(20-10-14-12-24-8-9-27-16(24)21-14)23-7-6-13(11-23)22-17(25)26-18(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,19,20)(H,22,25)
InChIKeyWQMXBPLJLIDWAL-UHFFFAOYSA-N
XLogP2.46
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperazine-1-carboximidamide
CID 110963229
tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730226
tert-butyl N-[1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984699
ethyl 4-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163529
N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728040
tert-butyl N-[1-[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729424
tert-butyl N-[1-[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729679
N,2-diethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486609
tert-butyl N-[1-[N-ethyl-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729916
tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729058
tert-butyl N-[1-[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729659
tert-butyl N-[1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111731019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730497) is tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\Cc1cn2ccsc2n1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is WQMXBPLJLIDWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2S/c1-5-19-15(20-10-14-12-24-8-9-27-16(24)21-14)23-7-6-13(11-23)22-17(25)26-18(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,19,20)(H,22,25).
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 392.53 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).