[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone

C22H24ClN5O4S — CID 139897092

IUPAC[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-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)c4ccc5cc(Cl)ccc5c4)CC3)oc2CN1C
InChIInChI=1S/C22H24ClN5O4S/c1-25-13-19-20(14-26(25)2)32-21(24-19)22(29)27-7-9-28(10-8-27)33(30,31)18-6-4-15-11-17(23)5-3-16(15)12-18/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyZSDFJTCURKEBHY-UHFFFAOYSA-N
MW489.99 g/mol
LogP2.42
Rot. Bonds3

About [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone

[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone (PubChem CID 139897092) has the molecular formula C22H24ClN5O4S and a molecular weight of 489.99 g/mol. Its IUPAC name is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone.

Molecular Properties

Compound Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
PubChem CID139897092
Molecular FormulaC22H24ClN5O4S
Molecular Weight489.99 g/mol
Exact Mass489.12
IUPAC Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-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)c4ccc5cc(Cl)ccc5c4)CC3)oc2CN1C
InChIInChI=1S/C22H24ClN5O4S/c1-25-13-19-20(14-26(25)2)32-21(24-19)22(29)27-7-9-28(10-8-27)33(30,31)18-6-4-15-11-17(23)5-3-16(15)12-18/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyZSDFJTCURKEBHY-UHFFFAOYSA-N
XLogP2.42
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone with MolForge

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Related Compounds

[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
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
CID 139897535
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
CID 139897694
(5-chloro-2-hydroxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18105471
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-5-oxido-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methanone
CID 22711230
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methanone
CID 22628100
(2,4-dichlorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27562835
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide
CID 22709515
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methanone
CID 22711006
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione
CID 139897470

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone?
The IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone (CID 139897092) is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-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-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone?
The canonical SMILES for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-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)c4ccc5cc(Cl)ccc5c4)CC3)oc2CN1C.
What is the InChIKey of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone?
The InChIKey is ZSDFJTCURKEBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4S/c1-25-13-19-20(14-26(25)2)32-21(24-19)22(29)27-7-9-28(10-8-27)33(30,31)18-6-4-15-11-17(23)5-3-16(15)12-18/h3-6,11-12H,7-10,13-14H2,1-2H3.
What are the key properties of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone?
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone has a molecular weight of 489.99 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone is sourced from PubChem (CID 139897092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).