N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide

C21H23N5O5S — CID 70224120

IUPACN-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C[C@H]2OCCN(c3ccc4c(c3)CNS(=O)(=O)C4)C2=O)cc1
InChIInChI=1S/C21H23N5O5S/c22-20(23)13-1-4-16(5-2-13)25-19(27)10-18-21(28)26(7-8-31-18)17-6-3-14-12-32(29,30)24-11-15(14)9-17/h1-6,9,18,24H,7-8,10-12H2,(H3,22,23)(H,25,27)/t18-/m1/s1
InChIKeyKWGBJTOQKRXMBV-GOSISDBHSA-N
MW457.51 g/mol
LogP0.66
Rot. Bonds5

About N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide

N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide (PubChem CID 70224120) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide
PubChem CID70224120
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC NameN-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)C[C@H]2OCCN(c3ccc4c(c3)CNS(=O)(=O)C4)C2=O)cc1
InChIInChI=1S/C21H23N5O5S/c22-20(23)13-1-4-16(5-2-13)25-19(27)10-18-21(28)26(7-8-31-18)17-6-3-14-12-32(29,30)24-11-15(14)9-17/h1-6,9,18,24H,7-8,10-12H2,(H3,22,23)(H,25,27)/t18-/m1/s1
InChIKeyKWGBJTOQKRXMBV-GOSISDBHSA-N
XLogP0.66
TPSA154.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamimidoylphenyl)-2-[(2R)-4-[4-[(2-hydroxyacetyl)amino]phenyl]-3-oxomorpholin-2-yl]acetamide
CID 70224828
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181404
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-6-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 67222689
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)morpholin-2-yl]acetamide;hydrochloride
CID 67222881
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(1H-indol-6-yl)-3-oxomorpholin-2-yl]acetamide
CID 140562851
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide
CID 58181784
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-3-oxomorpholin-2-yl]acetamide
CID 58181928
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(hydroxymethyl)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67222073
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]morpholin-2-yl]acetamide;hydrochloride
CID 67223464
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-[4-(methylsulfanylamino)phenyl]-3-oxomorpholin-2-yl]acetamide
CID 148606620
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(4-ethylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 140562853
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[4-(ethylamino)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181485

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide (CID 70224120) is N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide is [H]/N=C(\N)c1ccc(NC(=O)C[C@H]2OCCN(c3ccc4c(c3)CNS(=O)(=O)C4)C2=O)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide?
The InChIKey is KWGBJTOQKRXMBV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23N5O5S/c22-20(23)13-1-4-16(5-2-13)25-19(27)10-18-21(28)26(7-8-31-18)17-6-3-14-12-32(29,30)24-11-15(14)9-17/h1-6,9,18,24H,7-8,10-12H2,(H3,22,23)(H,25,27)/t18-/m1/s1.
What are the key properties of N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide?
N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide has a molecular weight of 457.51 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)-3-oxomorpholin-2-yl]acetamide is sourced from PubChem (CID 70224120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).