tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate

C21H31N5O4S — CID 23070735

IUPACtert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate
SMILES[H]/N=C(\SC)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)n(CC#CC)c1C(=O)OCC
InChIInChI=1S/C21H31N5O4S/c1-7-9-10-26-16(18(27)29-8-2)15(17(22)31-6)23-19(26)24-11-13-25(14-12-24)20(28)30-21(3,4)5/h22H,8,10-14H2,1-6H3/b22-17-
InChIKeyMWMFSWHXCLYDKX-XLNRJJMWSA-N
MW449.58 g/mol
LogP2.83
Rot. Bonds5

About tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate (PubChem CID 23070735) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate
PubChem CID23070735
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Nametert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate
SMILES[H]/N=C(\SC)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)n(CC#CC)c1C(=O)OCC
InChIInChI=1S/C21H31N5O4S/c1-7-9-10-26-16(18(27)29-8-2)15(17(22)31-6)23-19(26)24-11-13-25(14-12-24)20(28)30-21(3,4)5/h22H,8,10-14H2,1-6H3/b22-17-
InChIKeyMWMFSWHXCLYDKX-XLNRJJMWSA-N
XLogP2.83
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate (CID 23070735) is tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate is [H]/N=C(\SC)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)n(CC#CC)c1C(=O)OCC.
What is the InChIKey of tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is MWMFSWHXCLYDKX-XLNRJJMWSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-7-9-10-26-16(18(27)29-8-2)15(17(22)31-6)23-19(26)24-11-13-25(14-12-24)20(28)30-21(3,4)5/h22H,8,10-14H2,1-6H3/b22-17-.
What are the key properties of tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 449.58 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 23070735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).