tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate

C21H26N4O5S — CID 1474779

IUPACtert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CN2C(=O)C(=Cc3ccc4c(c3)OCO4)NC2=S)CC1
InChIInChI=1S/C21H26N4O5S/c1-21(2,3)30-20(27)24-8-6-23(7-9-24)12-25-18(26)15(22-19(25)31)10-14-4-5-16-17(11-14)29-13-28-16/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,22,31)
InChIKeyBELSOKZVJDGPFP-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.98
Rot. Bonds3

About tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate (PubChem CID 1474779) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate
PubChem CID1474779
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Nametert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CN2C(=O)C(=Cc3ccc4c(c3)OCO4)NC2=S)CC1
InChIInChI=1S/C21H26N4O5S/c1-21(2,3)30-20(27)24-8-6-23(7-9-24)12-25-18(26)15(22-19(25)31)10-14-4-5-16-17(11-14)29-13-28-16/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,22,31)
InChIKeyBELSOKZVJDGPFP-UHFFFAOYSA-N
XLogP1.98
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate (CID 1474779) is tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CN2C(=O)C(=Cc3ccc4c(c3)OCO4)NC2=S)CC1.
What is the InChIKey of tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate?
The InChIKey is BELSOKZVJDGPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-21(2,3)30-20(27)24-8-6-23(7-9-24)12-25-18(26)15(22-19(25)31)10-14-4-5-16-17(11-14)29-13-28-16/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,22,31).
What are the key properties of tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 1474779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).