tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate

C20H26N4O3S — CID 24965386

IUPACtert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2cc(-c3ccccc3)[nH]c2=S)CC1
InChIInChI=1S/C20H26N4O3S/c1-20(2,3)27-19(26)23-11-9-22(10-12-23)17(25)14-24-13-16(21-18(24)28)15-7-5-4-6-8-15/h4-8,13H,9-12,14H2,1-3H3,(H,21,28)
InChIKeyBSRNCSDMHOBZIR-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate (PubChem CID 24965386) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate
PubChem CID24965386
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Nametert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2cc(-c3ccccc3)[nH]c2=S)CC1
InChIInChI=1S/C20H26N4O3S/c1-20(2,3)27-19(26)23-11-9-22(10-12-23)17(25)14-24-13-16(21-18(24)28)15-7-5-4-6-8-15/h4-8,13H,9-12,14H2,1-3H3,(H,21,28)
InChIKeyBSRNCSDMHOBZIR-UHFFFAOYSA-N
XLogP3.29
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate
CID 143408549
N,N-diethyl-2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetamide
CID 24965387
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate
CID 84551841
tert-butyl 4-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
CID 31121816
tert-butyl 4-[2-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]piperazine-1-carboxylate
CID 124854382
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]piperazine-1-carboxylate
CID 31122031
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[3-(1-phenylpyrazol-4-yl)propanoyl]piperazine-1-carboxylate
CID 31517544
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate (CID 24965386) is tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cn2cc(-c3ccccc3)[nH]c2=S)CC1.
What is the InChIKey of tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is BSRNCSDMHOBZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-20(2,3)27-19(26)23-11-9-22(10-12-23)17(25)14-24-13-16(21-18(24)28)15-7-5-4-6-8-15/h4-8,13H,9-12,14H2,1-3H3,(H,21,28).
What are the key properties of tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 24965386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).