2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C21H29N3O3S — CID 47800081

IUPAC2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCC1CN(CC2CCCN2C(=O)CC2Sc3ccccc3NC2=O)CC(C)O1
InChIInChI=1S/C21H29N3O3S/c1-14-11-23(12-15(2)27-14)13-16-6-5-9-24(16)20(25)10-19-21(26)22-17-7-3-4-8-18(17)28-19/h3-4,7-8,14-16,19H,5-6,9-13H2,1-2H3,(H,22,26)
InChIKeyXFEXFJKUTMAJJU-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.59
Rot. Bonds4

About 2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 47800081) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID47800081
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCC1CN(CC2CCCN2C(=O)CC2Sc3ccccc3NC2=O)CC(C)O1
InChIInChI=1S/C21H29N3O3S/c1-14-11-23(12-15(2)27-14)13-16-6-5-9-24(16)20(25)10-19-21(26)22-17-7-3-4-8-18(17)28-19/h3-4,7-8,14-16,19H,5-6,9-13H2,1-2H3,(H,22,26)
InChIKeyXFEXFJKUTMAJJU-UHFFFAOYSA-N
XLogP2.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 47800081) is 2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is CC1CN(CC2CCCN2C(=O)CC2Sc3ccccc3NC2=O)CC(C)O1.
What is the InChIKey of 2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is XFEXFJKUTMAJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-14-11-23(12-15(2)27-14)13-16-6-5-9-24(16)20(25)10-19-21(26)22-17-7-3-4-8-18(17)28-19/h3-4,7-8,14-16,19H,5-6,9-13H2,1-2H3,(H,22,26).
What are the key properties of 2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 403.55 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 47800081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).