1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one

C12H17N3OS — CID 71877104

IUPAC1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESCC1CN(C)CCN1C(=O)C=Cc1nccs1
InChIInChI=1S/C12H17N3OS/c1-10-9-14(2)6-7-15(10)12(16)4-3-11-13-5-8-17-11/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyYKZFLZQIXRUOKJ-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.32
Rot. Bonds2

About 1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one

1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 71877104) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one
PubChem CID71877104
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESCC1CN(C)CCN1C(=O)C=Cc1nccs1
InChIInChI=1S/C12H17N3OS/c1-10-9-14(2)6-7-15(10)12(16)4-3-11-13-5-8-17-11/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyYKZFLZQIXRUOKJ-UHFFFAOYSA-N
XLogP1.32
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.32
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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Related Compounds

(E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 124866876
4-(1,3-thiazol-2-yl)but-3-en-2-one
CID 54371892
(E)-1-(3-phenylpyrrolidin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 134337680
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-(2,4-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 75462956
methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
CID 161276516
2,4-dimethylpiperazine-1-carboxylic acid;hydrochloride
CID 146446814
(2,4-dimethylpiperazin-1-yl)-(thiadiazol-5-yl)methanone
CID 71877252
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
(Z)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 94657819
(2,4-dimethylpiperazin-1-yl)-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 71877261
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(1,3-thiazol-2-yl)penta-1,4-dien-3-one
CID 102312609
(2,4-dimethylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 71877168

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one (CID 71877104) is 1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one is CC1CN(C)CCN1C(=O)C=Cc1nccs1.
What is the InChIKey of 1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one?
The InChIKey is YKZFLZQIXRUOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-10-9-14(2)6-7-15(10)12(16)4-3-11-13-5-8-17-11/h3-5,8,10H,6-7,9H2,1-2H3.
What are the key properties of 1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one?
1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 251.35 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 71877104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).