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

C23H27N3O5S — CID 41144483

IUPAC[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3O5S/c27-19(25-22(30)26-23-9-13-5-14(10-23)7-15(6-13)11-23)12-31-20(28)8-18-21(29)24-16-3-1-2-4-17(16)32-18/h1-4,13-15,18H,5-12H2,(H,24,29)(H2,25,26,27,30)/t13?,14?,15?,18-,23?/m1/s1
InChIKeyNUPHZRBRSQPLGM-MRJKMQNQSA-N
MW457.55 g/mol
LogP2.83
Rot. Bonds5

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

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 41144483) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID41144483
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3O5S/c27-19(25-22(30)26-23-9-13-5-14(10-23)7-15(6-13)11-23)12-31-20(28)8-18-21(29)24-16-3-1-2-4-17(16)32-18/h1-4,13-15,18H,5-12H2,(H,24,29)(H2,25,26,27,30)/t13?,14?,15?,18-,23?/m1/s1
InChIKeyNUPHZRBRSQPLGM-MRJKMQNQSA-N
XLogP2.83
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621893
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42898951
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55418717
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7300483
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-phenylacetate
CID 7874624
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621974
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607047
[2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622120
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 41144483) is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is NUPHZRBRSQPLGM-MRJKMQNQSA-N. The full InChI is InChI=1S/C23H27N3O5S/c27-19(25-22(30)26-23-9-13-5-14(10-23)7-15(6-13)11-23)12-31-20(28)8-18-21(29)24-16-3-1-2-4-17(16)32-18/h1-4,13-15,18H,5-12H2,(H,24,29)(H2,25,26,27,30)/t13?,14?,15?,18-,23?/m1/s1.
What are the key properties of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 457.55 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 41144483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).