[(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C21H28N2O4S — CID 51686629

IUPAC[(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCCCC[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)NC1CCCC1
InChIInChI=1S/C21H28N2O4S/c1-2-3-11-16(20(25)22-14-8-4-5-9-14)27-19(24)13-18-21(26)23-15-10-6-7-12-17(15)28-18/h6-7,10,12,14,16,18H,2-5,8-9,11,13H2,1H3,(H,22,25)(H,23,26)/t16-,18-/m1/s1
InChIKeyKCYJIHUTDPESBE-SJLPKXTDSA-N
MW404.53 g/mol
LogP3.65
Rot. Bonds8

About [(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 51686629) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID51686629
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCCCC[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)NC1CCCC1
InChIInChI=1S/C21H28N2O4S/c1-2-3-11-16(20(25)22-14-8-4-5-9-14)27-19(24)13-18-21(26)23-15-10-6-7-12-17(15)28-18/h6-7,10,12,14,16,18H,2-5,8-9,11,13H2,1H3,(H,22,25)(H,23,26)/t16-,18-/m1/s1
InChIKeyKCYJIHUTDPESBE-SJLPKXTDSA-N
XLogP3.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopentyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700634
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608091
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607996
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276511
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274357
[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607220
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 8949636
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274420
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274418
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274399

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 51686629) is [(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is CCCC[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)NC1CCCC1.
What is the InChIKey of [(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is KCYJIHUTDPESBE-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-2-3-11-16(20(25)22-14-8-4-5-9-14)27-19(24)13-18-21(26)23-15-10-6-7-12-17(15)28-18/h6-7,10,12,14,16,18H,2-5,8-9,11,13H2,1H3,(H,22,25)(H,23,26)/t16-,18-/m1/s1.
What are the key properties of [(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 404.53 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopentylamino)-1-oxohexan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 51686629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).