N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide

C22H20N2O4S2 — CID 51859410

IUPACN-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide
SMILESO=C(CCn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@H]1CS2)Nc1ccc(O)cc1
InChIInChI=1S/C22H20N2O4S2/c25-15-7-5-14(6-8-15)23-18(26)9-10-24-21-20(30-22(24)27)19-13(12-29-21)11-28-17-4-2-1-3-16(17)19/h1-8,13,19,25H,9-12H2,(H,23,26)/t13-,19-/m0/s1
InChIKeyVYMFJTSLHTXXQL-DJJJIMSYSA-N
MW440.55 g/mol
LogP3.89
Rot. Bonds4

About N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide

N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide (PubChem CID 51859410) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide
PubChem CID51859410
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC NameN-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide
SMILESO=C(CCn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@H]1CS2)Nc1ccc(O)cc1
InChIInChI=1S/C22H20N2O4S2/c25-15-7-5-14(6-8-15)23-18(26)9-10-24-21-20(30-22(24)27)19-13(12-29-21)11-28-17-4-2-1-3-16(17)19/h1-8,13,19,25H,9-12H2,(H,23,26)/t13-,19-/m0/s1
InChIKeyVYMFJTSLHTXXQL-DJJJIMSYSA-N
XLogP3.89
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide
CID 51859416
N-(4-chlorophenyl)-2-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)acetamide
CID 3438027
3-(15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl)propanenitrile
CID 43842498
N-(2-methylphenyl)-2-[(1R,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide
CID 2045040
(1S,10R)-14-[2-(4-chlorophenyl)-2-oxoethyl]-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
CID 39840272
N-(2,4-dichlorophenyl)-2-[(1R,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide
CID 155907401
2-[(1S,10S)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)acetamide
CID 27317358
ethyl 2-[(1S,10R)-4-bromo-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-14-yl]acetate
CID 25371812
N-(4-chlorophenyl)-2-[(1R,10S)-10-methyl-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]acetamide
CID 41180343
N-(4-hydroxyphenyl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 45494796
14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
CID 18859762
2-[(9S)-9-(2,3-dichlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide
CID 16636674

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide?
The IUPAC name of N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide (CID 51859410) is N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide?
The canonical SMILES for N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide is O=C(CCn1c2c(sc1=O)[C@@H]1c3ccccc3OC[C@H]1CS2)Nc1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide?
The InChIKey is VYMFJTSLHTXXQL-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c25-15-7-5-14(6-8-15)23-18(26)9-10-24-21-20(30-22(24)27)19-13(12-29-21)11-28-17-4-2-1-3-16(17)19/h1-8,13,19,25H,9-12H2,(H,23,26)/t13-,19-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide?
N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide has a molecular weight of 440.55 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-3-[(1S,10S)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]propanamide is sourced from PubChem (CID 51859410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).