(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide

C20H21N5O6S — CID 58181404

IUPAC(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)CS(=O)(=O)N4)C2=O)cc1
InChIInChI=1S/C20H21N5O6S/c21-18(22)11-1-3-13(4-2-11)23-19(27)16(26)17-20(28)25(7-8-31-17)14-5-6-15-12(9-14)10-32(29,30)24-15/h1-6,9,16-17,24,26H,7-8,10H2,(H3,21,22)(H,23,27)/t16-,17-/m1/s1
InChIKeyXDAAGHNBOZMFNC-IAGOWNOFSA-N
MW459.48 g/mol
LogP-0.04
Rot. Bonds5

About (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide

(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide (PubChem CID 58181404) has the molecular formula C20H21N5O6S and a molecular weight of 459.48 g/mol. Its IUPAC name is (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide.

Molecular Properties

Compound Name(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
PubChem CID58181404
Molecular FormulaC20H21N5O6S
Molecular Weight459.48 g/mol
Exact Mass459.12
IUPAC Name(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)CS(=O)(=O)N4)C2=O)cc1
InChIInChI=1S/C20H21N5O6S/c21-18(22)11-1-3-13(4-2-11)23-19(27)16(26)17-20(28)25(7-8-31-17)14-5-6-15-12(9-14)10-32(29,30)24-15/h1-6,9,16-17,24,26H,7-8,10H2,(H3,21,22)(H,23,27)/t16-,17-/m1/s1
InChIKeyXDAAGHNBOZMFNC-IAGOWNOFSA-N
XLogP-0.04
TPSA174.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

(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
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetamide
CID 58181784
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)-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-(methylsulfanylamino)phenyl]-3-oxomorpholin-2-yl]acetamide
CID 148606620
N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-4-(4-iodophenyl)-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 140562942
(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
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
(2R)-N-(4-carbamimidoylphenyl)-2-hydroxy-2-[(2R)-3-oxo-4-(4-propan-2-ylphenyl)morpholin-2-yl]acetamide;hydrochloride
CID 67222053

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The IUPAC name of (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) is (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide.
What is the SMILES notation for (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The canonical SMILES for (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide is [H]/N=C(\N)c1ccc(NC(=O)[C@H](O)[C@H]2OCCN(c3ccc4c(c3)CS(=O)(=O)N4)C2=O)cc1.
What is the InChIKey of (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The InChIKey is XDAAGHNBOZMFNC-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H21N5O6S/c21-18(22)11-1-3-13(4-2-11)23-19(27)16(26)17-20(28)25(7-8-31-17)14-5-6-15-12(9-14)10-32(29,30)24-15/h1-6,9,16-17,24,26H,7-8,10H2,(H3,21,22)(H,23,27)/t16-,17-/m1/s1.
What are the key properties of (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide has a molecular weight of 459.48 g/mol, XLogP of -0.04, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58181404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).