1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one

C11H13N3O2S — CID 171550414

IUPAC1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one
SMILESC=CC(=O)N1CCN(c2ncc(C)s2)C(=O)C1
InChIInChI=1S/C11H13N3O2S/c1-3-9(15)13-4-5-14(10(16)7-13)11-12-6-8(2)17-11/h3,6H,1,4-5,7H2,2H3
InChIKeyZZOYQOJECLYVCC-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.81
Rot. Bonds2

About 1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one

1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one (PubChem CID 171550414) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one.

Molecular Properties

Compound Name1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one
PubChem CID171550414
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one
SMILESC=CC(=O)N1CCN(c2ncc(C)s2)C(=O)C1
InChIInChI=1S/C11H13N3O2S/c1-3-9(15)13-4-5-14(10(16)7-13)11-12-6-8(2)17-11/h3,6H,1,4-5,7H2,2H3
InChIKeyZZOYQOJECLYVCC-UHFFFAOYSA-N
XLogP0.81
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one?
The IUPAC name of 1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one (CID 171550414) is 1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one.
What is the SMILES notation for 1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one?
The canonical SMILES for 1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one is C=CC(=O)N1CCN(c2ncc(C)s2)C(=O)C1.
What is the InChIKey of 1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one?
The InChIKey is ZZOYQOJECLYVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-3-9(15)13-4-5-14(10(16)7-13)11-12-6-8(2)17-11/h3,6H,1,4-5,7H2,2H3.
What are the key properties of 1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one?
1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one has a molecular weight of 251.31 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3-thiazol-2-yl)-4-prop-2-enoylpiperazin-2-one is sourced from PubChem (CID 171550414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).