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

C19H24N2O5S — CID 648790

IUPAC[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NCC1CCCO1
InChIInChI=1S/C19H24N2O5S/c1-2-14(18(23)20-11-12-6-5-9-25-12)26-17(22)10-16-19(24)21-13-7-3-4-8-15(13)27-16/h3-4,7-8,12,14,16H,2,5-6,9-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyXUAPOUFFFLADCG-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.11
Rot. Bonds7

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

[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 648790) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID648790
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NCC1CCCO1
InChIInChI=1S/C19H24N2O5S/c1-2-14(18(23)20-11-12-6-5-9-25-12)26-17(22)10-16-19(24)21-13-7-3-4-8-15(13)27-16/h3-4,7-8,12,14,16H,2,5-6,9-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyXUAPOUFFFLADCG-UHFFFAOYSA-N
XLogP2.11
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 25162872
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid 1-cyclopentylcarbamoyl-ethyl ester
CID 3227668
2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid [1-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-1-oxopropan-2-yl] ester
CID 2999112
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid 1-cyclopentylcarbamoyl-3-methyl-butyl ester
CID 24792507
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid benzylcarbamoyl-methyl ester
CID 24982804
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42898975
N-2-methoxyethyl[(S)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 2229757
[1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 6487436
4-(3,4-Dihydro-2H-1,4-benzothiazin-4-YL)-4-oxo-N-[(oxolan-2-YL)methyl]butanamide
CID 6625846
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673568
[2-(cyclopropylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16253301
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 43811460

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 648790) is [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NCC1CCCO1.
What is the InChIKey of [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is XUAPOUFFFLADCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-2-14(18(23)20-11-12-6-5-9-25-12)26-17(22)10-16-19(24)21-13-7-3-4-8-15(13)27-16/h3-4,7-8,12,14,16H,2,5-6,9-11H2,1H3,(H,20,23)(H,21,24).
What are the key properties of [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 392.48 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 648790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).