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

C22H25N5O4S2 — CID 22710809

IUPAC(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OC(C)N5C)CC3)sc2c1
InChIInChI=1S/C22H25N5O4S2/c1-4-16-5-6-17-14-20(32-19(17)13-16)33(29,30)26-11-9-25(10-12-26)22(28)27-8-7-18-21(23-27)31-15(2)24(18)3/h1,5-6,13-15,23H,7-12H2,2-3H3
InChIKeyYPRYQTYJHVAAML-UHFFFAOYSA-N
MW487.61 g/mol
LogP2.00
Rot. Bonds2

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

(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone (PubChem CID 22710809) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone
PubChem CID22710809
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone
SMILESC#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OC(C)N5C)CC3)sc2c1
InChIInChI=1S/C22H25N5O4S2/c1-4-16-5-6-17-14-20(32-19(17)13-16)33(29,30)26-11-9-25(10-12-26)22(28)27-8-7-18-21(23-27)31-15(2)24(18)3/h1,5-6,13-15,23H,7-12H2,2-3H3
InChIKeyYPRYQTYJHVAAML-UHFFFAOYSA-N
XLogP2.00
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone?
The IUPAC name of (5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone (CID 22710809) is (5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone?
The canonical SMILES for (5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone is C#Cc1ccc2cc(S(=O)(=O)N3CCN(C(=O)N4CCC5=C(N4)OC(C)N5C)CC3)sc2c1.
What is the InChIKey of (5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone?
The InChIKey is YPRYQTYJHVAAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-4-16-5-6-17-14-20(32-19(17)13-16)33(29,30)26-11-9-25(10-12-26)22(28)27-8-7-18-21(23-27)31-15(2)24(18)3/h1,5-6,13-15,23H,7-12H2,2-3H3.
What are the key properties of (5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone?
(5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone has a molecular weight of 487.61 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,3,4,6-tetrahydro-[1,3]oxazolo[5,4-c]pyridazin-2-yl)-[4-[(6-ethynyl-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 22710809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).