[1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C20H22N2O5S — CID 654935

IUPAC[1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCCCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NCc1ccco1
InChIInChI=1S/C20H22N2O5S/c1-2-6-15(19(24)21-12-13-7-5-10-26-13)27-18(23)11-17-20(25)22-14-8-3-4-9-16(14)28-17/h3-5,7-10,15,17H,2,6,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyAJKPYYLFIDRKBF-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.11
Rot. Bonds8

About [1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 654935) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID654935
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCCCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NCc1ccco1
InChIInChI=1S/C20H22N2O5S/c1-2-6-15(19(24)21-12-13-7-5-10-26-13)27-18(23)11-17-20(25)22-14-8-3-4-9-16(14)28-17/h3-5,7-10,15,17H,2,6,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyAJKPYYLFIDRKBF-UHFFFAOYSA-N
XLogP3.11
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 654935) is [1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CCCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NCc1ccco1.
What is the InChIKey of [1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is AJKPYYLFIDRKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-2-6-15(19(24)21-12-13-7-5-10-26-13)27-18(23)11-17-20(25)22-14-8-3-4-9-16(14)28-17/h3-5,7-10,15,17H,2,6,11-12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of [1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 402.47 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-ylmethylamino)-1-oxopentan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 654935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).