7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C17H20N4O2S — CID 17450606

IUPAC7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC/C=C/C=C/C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C17H20N4O2S/c1-2-3-4-5-15(22)20-8-6-19(7-9-20)13-14-12-16(23)21-10-11-24-17(21)18-14/h2-5,10-12H,6-9,13H2,1H3/b3-2+,5-4+
InChIKeyVMSCQPTXJDZSDM-MQQKCMAXSA-N
MW344.44 g/mol
LogP1.53
Rot. Bonds4

About 7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 17450606) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID17450606
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC/C=C/C=C/C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C17H20N4O2S/c1-2-3-4-5-15(22)20-8-6-19(7-9-20)13-14-12-16(23)21-10-11-24-17(21)18-14/h2-5,10-12H,6-9,13H2,1H3/b3-2+,5-4+
InChIKeyVMSCQPTXJDZSDM-MQQKCMAXSA-N
XLogP1.53
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 17450606) is 7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is C/C=C/C=C/C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of 7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VMSCQPTXJDZSDM-MQQKCMAXSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-2-3-4-5-15(22)20-8-6-19(7-9-20)13-14-12-16(23)21-10-11-24-17(21)18-14/h2-5,10-12H,6-9,13H2,1H3/b3-2+,5-4+.
What are the key properties of 7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 344.44 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 17450606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).