[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C17H22N2O4S — CID 8673616

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCCC(CC)NC(=O)COC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C17H22N2O4S/c1-3-12(4-2)18-15(20)10-23-17(22)9-19-13-7-5-6-8-14(13)24-11-16(19)21/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,20)
InChIKeyHCUOIQSWKAWRTC-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.97
Rot. Bonds7

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 8673616) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID8673616
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCCC(CC)NC(=O)COC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C17H22N2O4S/c1-3-12(4-2)18-15(20)10-23-17(22)9-19-13-7-5-6-8-14(13)24-11-16(19)21/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,20)
InChIKeyHCUOIQSWKAWRTC-UHFFFAOYSA-N
XLogP1.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate with MolForge

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673730
[2-(4-methylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673538
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673734
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921892
N-(1-aminohexan-2-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119665475
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673507
N-(1-amino-4-methylpentan-2-yl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 119585948
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673604
N-butan-2-yl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanamide
CID 71936370
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673524
N-[(2S)-1-aminopropan-2-yl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 120508487
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55379612

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 8673616) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is CCC(CC)NC(=O)COC(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is HCUOIQSWKAWRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-3-12(4-2)18-15(20)10-23-17(22)9-19-13-7-5-6-8-14(13)24-11-16(19)21/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,20).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 350.44 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 8673616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).