1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone

C23H28N6O2S — CID 122336725

IUPAC1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C23H28N6O2S/c30-16-15-26-7-9-27(10-8-26)21-5-6-22(25-24-21)28-11-13-29(14-12-28)23(31)20-17-18-3-1-2-4-19(18)32-20/h1-6,17,30H,7-16H2
InChIKeyYHRBOGMMXYKAHZ-UHFFFAOYSA-N
MW452.58 g/mol
LogP1.77
Rot. Bonds5

About 1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone

1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 122336725) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
PubChem CID122336725
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C23H28N6O2S/c30-16-15-26-7-9-27(10-8-26)21-5-6-22(25-24-21)28-11-13-29(14-12-28)23(31)20-17-18-3-1-2-4-19(18)32-20/h1-6,17,30H,7-16H2
InChIKeyYHRBOGMMXYKAHZ-UHFFFAOYSA-N
XLogP1.77
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308320
1-benzothiophen-2-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80660821
(5-amino-1-benzothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 61093044
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122336718
1-benzothiophen-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 7578142
[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-(1-benzothiophen-2-yl)methanone
CID 120905600
[4-(2-amino-2-methylpropyl)piperazin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 120858098
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 121053630
(4-chlorophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053623
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 121053608
1-benzothiophen-2-yl-[4-(6-morpholin-4-ylpyridazin-4-yl)piperazin-1-yl]methanone
CID 122355684
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122336697

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone (CID 122336725) is 1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone is O=C(c1cc2ccccc2s1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?
The InChIKey is YHRBOGMMXYKAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c30-16-15-26-7-9-27(10-8-26)21-5-6-22(25-24-21)28-11-13-29(14-12-28)23(31)20-17-18-3-1-2-4-19(18)32-20/h1-6,17,30H,7-16H2.
What are the key properties of 1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?
1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 452.58 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122336725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).