(3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione

C23H20N4O3S — CID 10455506

IUPAC(3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione
SMILESO=c1[nH]/c(=C\c2nccs2)c(=O)[nH]/c1=C\c1ccc(OCCCc2cccnc2)cc1
InChIInChI=1S/C23H20N4O3S/c28-22-19(26-23(29)20(27-22)14-21-25-10-12-31-21)13-16-5-7-18(8-6-16)30-11-2-4-17-3-1-9-24-15-17/h1,3,5-10,12-15H,2,4,11H2,(H,26,29)(H,27,28)/b19-13-,20-14-
InChIKeyKSNMKXIQIDGPRF-AXPXABNXSA-N
MW432.51 g/mol
LogP1.58
Rot. Bonds7

About (3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione

(3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione (PubChem CID 10455506) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is (3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione
PubChem CID10455506
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name(3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione
SMILESO=c1[nH]/c(=C\c2nccs2)c(=O)[nH]/c1=C\c1ccc(OCCCc2cccnc2)cc1
InChIInChI=1S/C23H20N4O3S/c28-22-19(26-23(29)20(27-22)14-21-25-10-12-31-21)13-16-5-7-18(8-6-16)30-11-2-4-17-3-1-9-24-15-17/h1,3,5-10,12-15H,2,4,11H2,(H,26,29)(H,27,28)/b19-13-,20-14-
InChIKeyKSNMKXIQIDGPRF-AXPXABNXSA-N
XLogP1.58
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione (CID 10455506) is (3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione is O=c1[nH]/c(=C\c2nccs2)c(=O)[nH]/c1=C\c1ccc(OCCCc2cccnc2)cc1.
What is the InChIKey of (3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione?
The InChIKey is KSNMKXIQIDGPRF-AXPXABNXSA-N. The full InChI is InChI=1S/C23H20N4O3S/c28-22-19(26-23(29)20(27-22)14-21-25-10-12-31-21)13-16-5-7-18(8-6-16)30-11-2-4-17-3-1-9-24-15-17/h1,3,5-10,12-15H,2,4,11H2,(H,26,29)(H,27,28)/b19-13-,20-14-.
What are the key properties of (3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione?
(3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione has a molecular weight of 432.51 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[[4-(3-pyridin-3-ylpropoxy)phenyl]methylidene]-6-(1,3-thiazol-2-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 10455506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).