(E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C20H20N6OS — CID 122347866

IUPAC(E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1
InChIInChI=1S/C20H20N6OS/c27-20(6-3-17-2-1-15-28-17)26-13-11-25(12-14-26)19-5-4-18(23-24-19)22-16-7-9-21-10-8-16/h1-10,15H,11-14H2,(H,21,22,23)/b6-3+
InChIKeyRWXJNWAGWZQHHC-ZZXKWVIFSA-N
MW392.49 g/mol
LogP3.04
Rot. Bonds5

About (E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 122347866) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is (E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID122347866
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name(E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1
InChIInChI=1S/C20H20N6OS/c27-20(6-3-17-2-1-15-28-17)26-13-11-25(12-14-26)19-5-4-18(23-24-19)22-16-7-9-21-10-8-16/h1-10,15H,11-14H2,(H,21,22,23)/b6-3+
InChIKeyRWXJNWAGWZQHHC-ZZXKWVIFSA-N
XLogP3.04
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122335201
pyridin-4-yl-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347828
(5-chlorothiophen-2-yl)-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347915
(E)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122346340
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
[3-(dimethylamino)phenyl]-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347910
oxan-4-yl-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347928
pyridin-4-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347569
2-[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 97449871
N-(3,4-difluorophenyl)-4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122347837
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122347617
(E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122338212

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 122347866) is (E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1.
What is the InChIKey of (E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is RWXJNWAGWZQHHC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H20N6OS/c27-20(6-3-17-2-1-15-28-17)26-13-11-25(12-14-26)19-5-4-18(23-24-19)22-16-7-9-21-10-8-16/h1-10,15H,11-14H2,(H,21,22,23)/b6-3+.
What are the key properties of (E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 392.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 122347866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).