(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid

C20H21F3N4O5S — CID 134137969

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCOc1ccsc1/C=c1\[nH]c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4O3S.C2HF3O2/c1-18(2,3)15-10(19-9-20-15)7-11-16(23)22-12(17(24)21-11)8-14-13(25-4)5-6-26-14;3-2(4,5)1(6)7/h5-9H,1-4H3,(H,19,20)(H,21,24)(H,22,23);(H,6,7)/b11-7-,12-8-;
InChIKeyGVAXUDAVEVRRPM-AFGGWQTNSA-N
MW486.47 g/mol
LogP1.44
Rot. Bonds3

About (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 134137969) has the molecular formula C20H21F3N4O5S and a molecular weight of 486.47 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID134137969
Molecular FormulaC20H21F3N4O5S
Molecular Weight486.47 g/mol
Exact Mass486.12
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESCOc1ccsc1/C=c1\[nH]c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4O3S.C2HF3O2/c1-18(2,3)15-10(19-9-20-15)7-11-16(23)22-12(17(24)21-11)8-14-13(25-4)5-6-26-14;3-2(4,5)1(6)7/h5-9H,1-4H3,(H,19,20)(H,21,24)(H,22,23);(H,6,7)/b11-7-,12-8-;
InChIKeyGVAXUDAVEVRRPM-AFGGWQTNSA-N
XLogP1.44
TPSA140.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid (CID 134137969) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is COc1ccsc1/C=c1\[nH]c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)[nH]c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is GVAXUDAVEVRRPM-AFGGWQTNSA-N. The full InChI is InChI=1S/C18H20N4O3S.C2HF3O2/c1-18(2,3)15-10(19-9-20-15)7-11-16(23)22-12(17(24)21-11)8-14-13(25-4)5-6-26-14;3-2(4,5)1(6)7/h5-9H,1-4H3,(H,19,20)(H,21,24)(H,22,23);(H,6,7)/b11-7-,12-8-;.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 486.47 g/mol, XLogP of 1.44, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(3-methoxythiophen-2-yl)methylidene]piperazine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134137969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).