1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane

C18H24BrN5O2S2 — CID 122335073

IUPAC1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C18H24BrN5O2S2/c19-15-5-8-18(27-15)28(25,26)24-13-11-23(12-14-24)17-7-6-16(20-21-17)22-9-3-1-2-4-10-22/h5-8H,1-4,9-14H2
InChIKeyVFIHVQUSDKDZJE-UHFFFAOYSA-N
MW486.46 g/mol
LogP3.19
Rot. Bonds4

About 1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane

1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane (PubChem CID 122335073) has the molecular formula C18H24BrN5O2S2 and a molecular weight of 486.46 g/mol. Its IUPAC name is 1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane.

Molecular Properties

Compound Name1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
PubChem CID122335073
Molecular FormulaC18H24BrN5O2S2
Molecular Weight486.46 g/mol
Exact Mass485.06
IUPAC Name1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
SMILESO=S(=O)(c1ccc(Br)s1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C18H24BrN5O2S2/c19-15-5-8-18(27-15)28(25,26)24-13-11-23(12-14-24)17-7-6-16(20-21-17)22-9-3-1-2-4-10-22/h5-8H,1-4,9-14H2
InChIKeyVFIHVQUSDKDZJE-UHFFFAOYSA-N
XLogP3.19
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane 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

1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole
CID 133383652
1-(5-bromothiophen-2-yl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 2018945
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-(5-bromothiophen-2-yl)sulfonyl-4-(6-ethoxypyrazin-2-yl)-1,4-diazepane
CID 133375031
4-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-4-yl]morpholine
CID 122355490
4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332434
1-(5-bromothiophen-2-yl)sulfonyl-4-(3-chloro-4-pyridinyl)piperazine
CID 133351705
3-pyrrolidin-1-yl-6-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pyridazine
CID 122334543
3-(2-methylpiperidin-1-yl)-6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]pyridazine
CID 122335925
4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703300
3-[4-(benzenesulfonyl)piperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 7287685

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The IUPAC name of 1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane (CID 122335073) is 1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane.
What is the SMILES notation for 1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The canonical SMILES for 1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane is O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1.
What is the InChIKey of 1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The InChIKey is VFIHVQUSDKDZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5O2S2/c19-15-5-8-18(27-15)28(25,26)24-13-11-23(12-14-24)17-7-6-16(20-21-17)22-9-3-1-2-4-10-22/h5-8H,1-4,9-14H2.
What are the key properties of 1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane has a molecular weight of 486.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane is sourced from PubChem (CID 122335073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).