tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate

C21H29N5O2S — CID 143408549

IUPACtert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate
SMILESC=C(CN1CCN(C(=O)OC(C)(C)C)CC1)n1cc(-c2ccccc2N)[nH]c1=S
InChIInChI=1S/C21H29N5O2S/c1-15(13-24-9-11-25(12-10-24)20(27)28-21(2,3)4)26-14-18(23-19(26)29)16-7-5-6-8-17(16)22/h5-8,14H,1,9-13,22H2,2-4H3,(H,23,29)
InChIKeyFCMUIGYTJLYEJW-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.82
Rot. Bonds4

About tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate (PubChem CID 143408549) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate
PubChem CID143408549
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Nametert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate
SMILESC=C(CN1CCN(C(=O)OC(C)(C)C)CC1)n1cc(-c2ccccc2N)[nH]c1=S
InChIInChI=1S/C21H29N5O2S/c1-15(13-24-9-11-25(12-10-24)20(27)28-21(2,3)4)26-14-18(23-19(26)29)16-7-5-6-8-17(16)22/h5-8,14H,1,9-13,22H2,2-4H3,(H,23,29)
InChIKeyFCMUIGYTJLYEJW-UHFFFAOYSA-N
XLogP3.82
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 24965386
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CID 143409782
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CID 59680103
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CID 143725332
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
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CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
CID 138620623

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate (CID 143408549) is tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate is C=C(CN1CCN(C(=O)OC(C)(C)C)CC1)n1cc(-c2ccccc2N)[nH]c1=S.
What is the InChIKey of tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate?
The InChIKey is FCMUIGYTJLYEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-15(13-24-9-11-25(12-10-24)20(27)28-21(2,3)4)26-14-18(23-19(26)29)16-7-5-6-8-17(16)22/h5-8,14H,1,9-13,22H2,2-4H3,(H,23,29).
What are the key properties of tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-(2-aminophenyl)-2-sulfanylidene-1H-imidazol-3-yl]prop-2-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 143408549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).