(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one

C15H16N4OS — CID 9168487

IUPAC(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H16N4OS/c20-14(3-2-13-4-11-21-12-13)18-7-9-19(10-8-18)15-16-5-1-6-17-15/h1-6,11-12H,7-10H2/b3-2+
InChIKeyCCBUDPYMHCFCGT-NSCUHMNNSA-N
MW300.39 g/mol
LogP1.90
Rot. Bonds3

About (E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one

(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 9168487) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is (E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one
PubChem CID9168487
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H16N4OS/c20-14(3-2-13-4-11-21-12-13)18-7-9-19(10-8-18)15-16-5-1-6-17-15/h1-6,11-12H,7-10H2/b3-2+
InChIKeyCCBUDPYMHCFCGT-NSCUHMNNSA-N
XLogP1.90
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 896401
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 40673418
(E)-3-[4-(methoxymethoxy)phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 110498574
(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 75369805
3-thiophen-3-yl-1-(4-thiophen-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 71960797
(2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one
CID 26758368
1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3447081
1-[2-(5-pyridin-2-ylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 4993671
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 8023208
(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 97353958

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one (CID 9168487) is (E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one is O=C(/C=C/c1ccsc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is CCBUDPYMHCFCGT-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H16N4OS/c20-14(3-2-13-4-11-21-12-13)18-7-9-19(10-8-18)15-16-5-1-6-17-15/h1-6,11-12H,7-10H2/b3-2+.
What are the key properties of (E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 300.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 9168487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).