2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one

C21H23N3O4S — CID 22514011

IUPAC2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(C(C)C(=O)N2CCC3(CC2)OCCO3)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C21H23N3O4S/c1-13-18-17(15-5-3-4-6-16(15)29-18)20(26)24(22-13)14(2)19(25)23-9-7-21(8-10-23)27-11-12-28-21/h3-6,14H,7-12H2,1-2H3
InChIKeyGZMQBLXHISIHIV-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.85
Rot. Bonds2

About 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one

2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one (PubChem CID 22514011) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one.

Molecular Properties

Compound Name2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
PubChem CID22514011
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(C(C)C(=O)N2CCC3(CC2)OCCO3)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C21H23N3O4S/c1-13-18-17(15-5-3-4-6-16(15)29-18)20(26)24(22-13)14(2)19(25)23-9-7-21(8-10-23)27-11-12-28-21/h3-6,14H,7-12H2,1-2H3
InChIKeyGZMQBLXHISIHIV-UHFFFAOYSA-N
XLogP2.85
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one?
The IUPAC name of 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one (CID 22514011) is 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one.
What is the SMILES notation for 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one?
The canonical SMILES for 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one is Cc1nn(C(C)C(=O)N2CCC3(CC2)OCCO3)c(=O)c2c1sc1ccccc12.
What is the InChIKey of 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one?
The InChIKey is GZMQBLXHISIHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13-18-17(15-5-3-4-6-16(15)29-18)20(26)24(22-13)14(2)19(25)23-9-7-21(8-10-23)27-11-12-28-21/h3-6,14H,7-12H2,1-2H3.
What are the key properties of 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one?
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one has a molecular weight of 413.50 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one is sourced from PubChem (CID 22514011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).