1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone

C26H27N3O3S — CID 6402537

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone
SMILESCc1ccc(-c2ccc(SCc3cccc(C(=O)N4CCC5(CC4)OCCO5)c3)nn2)cc1
InChIInChI=1S/C26H27N3O3S/c1-19-5-7-21(8-6-19)23-9-10-24(28-27-23)33-18-20-3-2-4-22(17-20)25(30)29-13-11-26(12-14-29)31-15-16-32-26/h2-10,17H,11-16,18H2,1H3
InChIKeyHODOIGYFWIEPBN-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.72
Rot. Bonds5

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone (PubChem CID 6402537) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone
PubChem CID6402537
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone
SMILESCc1ccc(-c2ccc(SCc3cccc(C(=O)N4CCC5(CC4)OCCO5)c3)nn2)cc1
InChIInChI=1S/C26H27N3O3S/c1-19-5-7-21(8-6-19)23-9-10-24(28-27-23)33-18-20-3-2-4-22(17-20)25(30)29-13-11-26(12-14-29)31-15-16-32-26/h2-10,17H,11-16,18H2,1H3
InChIKeyHODOIGYFWIEPBN-UHFFFAOYSA-N
XLogP4.72
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 1200691
N-[(2S)-3-methylbutan-2-yl]-3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide
CID 6402544
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone
CID 42663321
3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid
CID 42763696
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051667
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 20864943
2-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenoxy]acetamide
CID 43057736
3-(4-ethylphenyl)-6-[(3-methylphenyl)methylsulfanyl]pyridazine
CID 43936851
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl] acetate
CID 57224433
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 17250049
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]methanone
CID 3409203
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109327801

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone (CID 6402537) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone is Cc1ccc(-c2ccc(SCc3cccc(C(=O)N4CCC5(CC4)OCCO5)c3)nn2)cc1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone?
The InChIKey is HODOIGYFWIEPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-19-5-7-21(8-6-19)23-9-10-24(28-27-23)33-18-20-3-2-4-22(17-20)25(30)29-13-11-26(12-14-29)31-15-16-32-26/h2-10,17H,11-16,18H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone has a molecular weight of 461.59 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 6402537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).