[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone

C20H22ClN5O4S2 — CID 139897799

IUPAC[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
SMILESCN1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3)oc2CN1C
InChIInChI=1S/C20H22ClN5O4S2/c1-23-11-15-16(12-24(23)2)30-19(22-15)20(27)25-5-7-26(8-6-25)32(28,29)18-9-13-3-4-14(21)10-17(13)31-18/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyBQZCDOILWBIGLG-UHFFFAOYSA-N
MW496.01 g/mol
LogP2.48
Rot. Bonds3

About [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone

[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone (PubChem CID 139897799) has the molecular formula C20H22ClN5O4S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
PubChem CID139897799
Molecular FormulaC20H22ClN5O4S2
Molecular Weight496.01 g/mol
Exact Mass495.08
IUPAC Name[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
SMILESCN1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3)oc2CN1C
InChIInChI=1S/C20H22ClN5O4S2/c1-23-11-15-16(12-24(23)2)30-19(22-15)20(27)25-5-7-26(8-6-25)32(28,29)18-9-13-3-4-14(21)10-17(13)31-18/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyBQZCDOILWBIGLG-UHFFFAOYSA-N
XLogP2.48
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone?
The IUPAC name of [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone (CID 139897799) is [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone.
What is the SMILES notation for [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone?
The canonical SMILES for [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone is CN1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3)oc2CN1C.
What is the InChIKey of [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone?
The InChIKey is BQZCDOILWBIGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4S2/c1-23-11-15-16(12-24(23)2)30-19(22-15)20(27)25-5-7-26(8-6-25)32(28,29)18-9-13-3-4-14(21)10-17(13)31-18/h3-4,9-10H,5-8,11-12H2,1-2H3.
What are the key properties of [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone?
[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone has a molecular weight of 496.01 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone is sourced from PubChem (CID 139897799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).