tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate

C21H27N5O2S — CID 168543702

IUPACtert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCSc2ccccc2NC=C(C#N)C#N)CC1
InChIInChI=1S/C21H27N5O2S/c1-21(2,3)28-20(27)26-10-8-25(9-11-26)12-13-29-19-7-5-4-6-18(19)24-16-17(14-22)15-23/h4-7,16,24H,8-13H2,1-3H3
InChIKeyIPPIRZGMVNNLHK-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate (PubChem CID 168543702) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate
PubChem CID168543702
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Nametert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCSc2ccccc2NC=C(C#N)C#N)CC1
InChIInChI=1S/C21H27N5O2S/c1-21(2,3)28-20(27)26-10-8-25(9-11-26)12-13-29-19-7-5-4-6-18(19)24-16-17(14-22)15-23/h4-7,16,24H,8-13H2,1-3H3
InChIKeyIPPIRZGMVNNLHK-UHFFFAOYSA-N
XLogP3.67
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[2-(2,3-dihydroxypropylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate
CID 168595782
tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate
CID 63302854
2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168544630
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
tert-butyl 4-[[2-(2,2-dicyanoethenylamino)-4-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 168544359
tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate
CID 168543800
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
CID 168608486
tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 168608847
tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate (CID 168543702) is tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCSc2ccccc2NC=C(C#N)C#N)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate?
The InChIKey is IPPIRZGMVNNLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-21(2,3)28-20(27)26-10-8-25(9-11-26)12-13-29-19-7-5-4-6-18(19)24-16-17(14-22)15-23/h4-7,16,24H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate has a molecular weight of 413.55 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(2,2-dicyanoethenylamino)phenyl]sulfanylethyl]piperazine-1-carboxylate is sourced from PubChem (CID 168543702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).