[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone

C20H21N5O4S2 — CID 22710257

IUPAC[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OCN5)CC3)sc2c1
InChIInChI=1S/C20H21N5O4S2/c1-2-14-3-4-15-12-18(30-17(15)11-14)31(27,28)24-9-7-23(8-10-24)20(26)25-6-5-16-19(22-25)29-13-21-16/h1,3-4,11-12,21-22H,5-10,13H2
InChIKeyAJCRRWXWPXQQAR-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.27
Rot. Bonds2

About [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone

[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone (PubChem CID 22710257) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone
PubChem CID22710257
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC Name[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OCN5)CC3)sc2c1
InChIInChI=1S/C20H21N5O4S2/c1-2-14-3-4-15-12-18(30-17(15)11-14)31(27,28)24-9-7-23(8-10-24)20(26)25-6-5-16-19(22-25)29-13-21-16/h1,3-4,11-12,21-22H,5-10,13H2
InChIKeyAJCRRWXWPXQQAR-UHFFFAOYSA-N
XLogP1.27
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone?
The IUPAC name of [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone (CID 22710257) is [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone.
What is the SMILES notation for [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone?
The canonical SMILES for [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone is C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OCN5)CC3)sc2c1.
What is the InChIKey of [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone?
The InChIKey is AJCRRWXWPXQQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-2-14-3-4-15-12-18(30-17(15)11-14)31(27,28)24-9-7-23(8-10-24)20(26)25-6-5-16-19(22-25)29-13-21-16/h1,3-4,11-12,21-22H,5-10,13H2.
What are the key properties of [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone?
[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone has a molecular weight of 459.55 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(3,4,5,6-tetrahydro-1H-[1,3]oxazolo[5,4-c]pyridazin-2-yl)methanone is sourced from PubChem (CID 22710257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).