tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate

C21H28N2O3S — CID 139551713

IUPACtert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate
SMILESCSc1ccc(/C=C/C=C/C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-21(2,3)26-20(25)23-15-13-22(14-16-23)19(24)8-6-5-7-17-9-11-18(27-4)12-10-17/h5-12H,13-16H2,1-4H3/b7-5+,8-6+
InChIKeyXSNBYFSZSUHWDJ-KQQUZDAGSA-N
MW388.53 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate

tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate (PubChem CID 139551713) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate
PubChem CID139551713
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Nametert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate
SMILESCSc1ccc(/C=C/C=C/C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H28N2O3S/c1-21(2,3)26-20(25)23-15-13-22(14-16-23)19(24)8-6-5-7-17-9-11-18(27-4)12-10-17/h5-12H,13-16H2,1-4H3/b7-5+,8-6+
InChIKeyXSNBYFSZSUHWDJ-KQQUZDAGSA-N
XLogP4.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
CID 67082506
1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 154772812
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
[1-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperidin-4-yl] methanesulfonate
CID 139551878
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-methylsulfanylphenyl)piperazine-1-carboxylate;carbamic acid
CID 69249355
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
(2E,4E)-5-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one
CID 139551866
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
(2E,4E)-5-(4-methoxyphenyl)-1-(4-propanoylpiperazin-1-yl)penta-2,4-dien-1-one
CID 139551801
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8925260

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate (CID 139551713) is tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate is CSc1ccc(/C=C/C=C/C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate?
The InChIKey is XSNBYFSZSUHWDJ-KQQUZDAGSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-21(2,3)26-20(25)23-15-13-22(14-16-23)19(24)8-6-5-7-17-9-11-18(27-4)12-10-17/h5-12H,13-16H2,1-4H3/b7-5+,8-6+.
What are the key properties of tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate is sourced from PubChem (CID 139551713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).