(E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C18H18N6OS — CID 122338212

IUPAC(E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C18H18N6OS/c25-18(4-3-15-2-1-11-26-15)23-9-7-22(8-10-23)16-12-17(21-13-20-16)24-6-5-19-14-24/h1-6,11-14H,7-10H2/b4-3+
InChIKeyWQHILOWULKAYBA-ONEGZZNKSA-N
MW366.45 g/mol
LogP2.09
Rot. Bonds4

About (E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 122338212) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is (E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID122338212
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name(E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C18H18N6OS/c25-18(4-3-15-2-1-11-26-15)23-9-7-22(8-10-23)16-12-17(21-13-20-16)24-6-5-19-14-24/h1-6,11-14H,7-10H2/b4-3+
InChIKeyWQHILOWULKAYBA-ONEGZZNKSA-N
XLogP2.09
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 97449871
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 121073739
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 56700366
furan-3-yl-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122338270
1-[4-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 122338349
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-iodophenyl)methanone
CID 121073744
(E)-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122335201
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 70702690
1-(6-imidazol-1-ylpyrimidin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 56764920
(3,4-dimethylphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699139
(E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 90493176

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 122338212) is (E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1.
What is the InChIKey of (E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is WQHILOWULKAYBA-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H18N6OS/c25-18(4-3-15-2-1-11-26-15)23-9-7-22(8-10-23)16-12-17(21-13-20-16)24-6-5-19-14-24/h1-6,11-14H,7-10H2/b4-3+.
What are the key properties of (E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 366.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 122338212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).