[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C21H28N2O4S — CID 7607996

IUPAC[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCCN(C(=O)[C@@H](C)OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C1CCCCC1
InChIInChI=1S/C21H28N2O4S/c1-3-23(15-9-5-4-6-10-15)21(26)14(2)27-19(24)13-18-20(25)22-16-11-7-8-12-17(16)28-18/h7-8,11-12,14-15,18H,3-6,9-10,13H2,1-2H3,(H,22,25)/t14-,18+/m1/s1
InChIKeyOBULTXGBHHKSOI-KDOFPFPSSA-N
MW404.53 g/mol
LogP3.60
Rot. Bonds6

About [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 7607996) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID7607996
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCCN(C(=O)[C@@H](C)OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C1CCCCC1
InChIInChI=1S/C21H28N2O4S/c1-3-23(15-9-5-4-6-10-15)21(26)14(2)27-19(24)13-18-20(25)22-16-11-7-8-12-17(16)28-18/h7-8,11-12,14-15,18H,3-6,9-10,13H2,1-2H3,(H,22,25)/t14-,18+/m1/s1
InChIKeyOBULTXGBHHKSOI-KDOFPFPSSA-N
XLogP3.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-cyclohexyl-N-ethyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 46087527
[1-[cyclohexyl(1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55487268
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276425
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608091
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274415
[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607220
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607802
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274381
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274418
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274420
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274357
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7435863

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 7607996) is [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is CCN(C(=O)[C@@H](C)OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C1CCCCC1.
What is the InChIKey of [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is OBULTXGBHHKSOI-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-3-23(15-9-5-4-6-10-15)21(26)14(2)27-19(24)13-18-20(25)22-16-11-7-8-12-17(16)28-18/h7-8,11-12,14-15,18H,3-6,9-10,13H2,1-2H3,(H,22,25)/t14-,18+/m1/s1.
What are the key properties of [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 404.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 7607996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).