4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

C22H17N3O3S — CID 54691459

IUPAC4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C22H17N3O3S/c26-19-15-10-4-8-14-9-5-11-25(18(14)15)21(28)17(19)20(27)24-22-23-16(12-29-22)13-6-2-1-3-7-13/h1-4,6-8,10,12,26H,5,9,11H2,(H,23,24,27)
InChIKeyYNPKZPAPXSIUKN-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.03
Rot. Bonds3

About 4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 54691459) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID54691459
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C22H17N3O3S/c26-19-15-10-4-8-14-9-5-11-25(18(14)15)21(28)17(19)20(27)24-22-23-16(12-29-22)13-6-2-1-3-7-13/h1-4,6-8,10,12,26H,5,9,11H2,(H,23,24,27)
InChIKeyYNPKZPAPXSIUKN-UHFFFAOYSA-N
XLogP4.03
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54689215
3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-olate
CID 134112580
N-(2-bromophenyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54688570
N-(4-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54697175
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54677990
4-hydroxy-1-methyl-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxamide
CID 54687744
N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54678191
4-hydroxy-2-oxo-N'-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbohydrazide
CID 54683849
N-(2-chlorophenyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54710508
4-hydroxy-N-(3-methyl-1,2-thiazol-5-yl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54717841
4-hydroxy-2-oxo-N-pyrazin-2-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54717962
9-hydroxy-N-(1H-imidazol-5-yl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54717950

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of 4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 54691459) is 4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is O=C(Nc1nc(-c2ccccc2)cs1)c1c(O)c2cccc3c2n(c1=O)CCC3.
What is the InChIKey of 4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is YNPKZPAPXSIUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-19-15-10-4-8-14-9-5-11-25(18(14)15)21(28)17(19)20(27)24-22-23-16(12-29-22)13-6-2-1-3-7-13/h1-4,6-8,10,12,26H,5,9,11H2,(H,23,24,27).
What are the key properties of 4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 54691459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).