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

C22H19ClN2O3S2 — CID 41180343

IUPACN-(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
SMILESC[C@@]12COc3ccccc3[C@H]1c1sc(=O)n(CC(=O)Nc3ccc(Cl)cc3)c1SC2
InChIInChI=1S/C22H19ClN2O3S2/c1-22-11-28-16-5-3-2-4-15(16)18(22)19-20(29-12-22)25(21(27)30-19)10-17(26)24-14-8-6-13(23)7-9-14/h2-9,18H,10-12H2,1H3,(H,24,26)/t18-,22-/m0/s1
InChIKeyBVANEJXGXOAGIA-AVRDEDQJSA-N
MW458.99 g/mol
LogP4.84
Rot. Bonds3

About 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

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 (PubChem CID 41180343) has the molecular formula C22H19ClN2O3S2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID41180343
Molecular FormulaC22H19ClN2O3S2
Molecular Weight458.99 g/mol
Exact Mass458.05
IUPAC NameN-(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
SMILESC[C@@]12COc3ccccc3[C@H]1c1sc(=O)n(CC(=O)Nc3ccc(Cl)cc3)c1SC2
InChIInChI=1S/C22H19ClN2O3S2/c1-22-11-28-16-5-3-2-4-15(16)18(22)19-20(29-12-22)25(21(27)30-19)10-17(26)24-14-8-6-13(23)7-9-14/h2-9,18H,10-12H2,1H3,(H,24,26)/t18-,22-/m0/s1
InChIKeyBVANEJXGXOAGIA-AVRDEDQJSA-N
XLogP4.84
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 19249923
N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636803
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
N-(4-chlorophenyl)-2-[(8R)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43846612
N-(4-chlorophenyl)-2-[(1S,8R,9S)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 18862890
2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 43846598
N-(4-chlorophenyl)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetamide
CID 108795047

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12COc3ccccc3[C@H]1c1sc(=O)n(CC(=O)Nc3ccc(Cl)cc3)c1SC2.
What is the InChIKey of 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?
The InChIKey is BVANEJXGXOAGIA-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H19ClN2O3S2/c1-22-11-28-16-5-3-2-4-15(16)18(22)19-20(29-12-22)25(21(27)30-19)10-17(26)24-14-8-6-13(23)7-9-14/h2-9,18H,10-12H2,1H3,(H,24,26)/t18-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.99 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41180343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).