[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C21H25N3O4S — CID 8922557

IUPAC[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)CSc2ccccc21)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H25N3O4S/c1-15(20(27)23-21(14-22)10-5-2-6-11-21)28-19(26)9-12-24-16-7-3-4-8-17(16)29-13-18(24)25/h3-4,7-8,15H,2,5-6,9-13H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyNBKZFHBGZQFNPS-HNNXBMFYSA-N
MW415.52 g/mol
LogP2.79
Rot. Bonds6

About [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8922557) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8922557
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)CSc2ccccc21)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H25N3O4S/c1-15(20(27)23-21(14-22)10-5-2-6-11-21)28-19(26)9-12-24-16-7-3-4-8-17(16)29-13-18(24)25/h3-4,7-8,15H,2,5-6,9-13H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyNBKZFHBGZQFNPS-HNNXBMFYSA-N
XLogP2.79
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922309
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922394
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998370
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
CID 55378756
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998403
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 11934841
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8998332
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922231
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922783
[(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673715
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673694

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8922557) is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is C[C@H](OC(=O)CCN1C(=O)CSc2ccccc21)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is NBKZFHBGZQFNPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15(20(27)23-21(14-22)10-5-2-6-11-21)28-19(26)9-12-24-16-7-3-4-8-17(16)29-13-18(24)25/h3-4,7-8,15H,2,5-6,9-13H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 415.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8922557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).