(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one

C17H20N4OS — CID 75369805

IUPAC(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCc1ccc(N2CCCN(C(=O)/C=C/c3ccsc3)CC2)nn1
InChIInChI=1S/C17H20N4OS/c1-14-3-5-16(19-18-14)20-8-2-9-21(11-10-20)17(22)6-4-15-7-12-23-13-15/h3-7,12-13H,2,8-11H2,1H3/b6-4+
InChIKeyZENCCGFPUJOCSF-GQCTYLIASA-N
MW328.44 g/mol
LogP2.60
Rot. Bonds3

About (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one

(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 75369805) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID75369805
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCc1ccc(N2CCCN(C(=O)/C=C/c3ccsc3)CC2)nn1
InChIInChI=1S/C17H20N4OS/c1-14-3-5-16(19-18-14)20-8-2-9-21(11-10-20)17(22)6-4-15-7-12-23-13-15/h3-7,12-13H,2,8-11H2,1H3/b6-4+
InChIKeyZENCCGFPUJOCSF-GQCTYLIASA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.60
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-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 75462658
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
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(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
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(E)-3-(2-methylphenyl)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122341331
(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 9168487
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 40673418
(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
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[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 121027881
(E)-3-(furan-2-yl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 121054109
(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031857
3,3-dimethyl-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]butan-1-one
CID 110727422
1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3871671

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 75369805) is (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one is Cc1ccc(N2CCCN(C(=O)/C=C/c3ccsc3)CC2)nn1.
What is the InChIKey of (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is ZENCCGFPUJOCSF-GQCTYLIASA-N. The full InChI is InChI=1S/C17H20N4OS/c1-14-3-5-16(19-18-14)20-8-2-9-21(11-10-20)17(22)6-4-15-7-12-23-13-15/h3-7,12-13H,2,8-11H2,1H3/b6-4+.
What are the key properties of (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 328.44 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 75369805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).