2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one

C18H22N2O4S — CID 3236732

IUPAC2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one
SMILESCC(C(=O)N1CCC2(CC1)OCCO2)C1Sc2ccccc2NC1=O
InChIInChI=1S/C18H22N2O4S/c1-12(15-16(21)19-13-4-2-3-5-14(13)25-15)17(22)20-8-6-18(7-9-20)23-10-11-24-18/h2-5,12,15H,6-11H2,1H3,(H,19,21)
InChIKeyMHHWFDVCHHZDPU-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.10
Rot. Bonds2

About 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one

2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one (PubChem CID 3236732) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one
PubChem CID3236732
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one
SMILESCC(C(=O)N1CCC2(CC1)OCCO2)C1Sc2ccccc2NC1=O
InChIInChI=1S/C18H22N2O4S/c1-12(15-16(21)19-13-4-2-3-5-14(13)25-15)17(22)20-8-6-18(7-9-20)23-10-11-24-18/h2-5,12,15H,6-11H2,1H3,(H,19,21)
InChIKeyMHHWFDVCHHZDPU-UHFFFAOYSA-N
XLogP2.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one (CID 3236732) is 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one is CC(C(=O)N1CCC2(CC1)OCCO2)C1Sc2ccccc2NC1=O.
What is the InChIKey of 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one?
The InChIKey is MHHWFDVCHHZDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-12(15-16(21)19-13-4-2-3-5-14(13)25-15)17(22)20-8-6-18(7-9-20)23-10-11-24-18/h2-5,12,15H,6-11H2,1H3,(H,19,21).
What are the key properties of 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one?
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one has a molecular weight of 362.45 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 3236732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).