1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone

C19H21N3O3S — CID 42663321

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccccc2)nn1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H21N3O3S/c23-18(22-10-8-19(9-11-22)24-12-13-25-19)14-26-17-7-6-16(20-21-17)15-4-2-1-3-5-15/h1-7H,8-14H2
InChIKeyVFRIJANNNSSFGU-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.60
Rot. Bonds4

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone (PubChem CID 42663321) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone
PubChem CID42663321
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone
SMILESO=C(CSc1ccc(-c2ccccc2)nn1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H21N3O3S/c23-18(22-10-8-19(9-11-22)24-12-13-25-19)14-26-17-7-6-16(20-21-17)15-4-2-1-3-5-15/h1-7H,8-14H2
InChIKeyVFRIJANNNSSFGU-UHFFFAOYSA-N
XLogP2.60
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanyl-1-morpholin-4-ylethanone
CID 7206160
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-[[6-(4-methylphenyl)pyridazin-3-yl]sulfanylmethyl]phenyl]methanone
CID 6402537
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3S)-1-(6-phenylpyridazin-3-yl)piperidin-3-yl]methanone
CID 51691251
2-[6-(4-imidazol-1-ylphenyl)pyridazin-3-yl]sulfanyl-1-morpholin-4-ylethanone
CID 7519581
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-phenylethylamino)ethanone
CID 108999897
2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 86924832
N-(1-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108988776
N-(1-phenylethyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 42663314
N-benzyl-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 7502583
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 87015862
5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738588
morpholin-4-yl-[5-[[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylmethyl]furan-2-yl]methanone
CID 6402590

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone (CID 42663321) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone is O=C(CSc1ccc(-c2ccccc2)nn1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone?
The InChIKey is VFRIJANNNSSFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c23-18(22-10-8-19(9-11-22)24-12-13-25-19)14-26-17-7-6-16(20-21-17)15-4-2-1-3-5-15/h1-7H,8-14H2.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone has a molecular weight of 371.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone is sourced from PubChem (CID 42663321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).