8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

C27H25N5O2S — CID 16611442

IUPAC8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESCc1oc(-c2ccccc2)nc1CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C27H25N5O2S/c1-18-21(28-25(34-18)19-11-5-2-6-12-19)17-35-27-29-24-23(22-15-9-4-10-16-31(22)27)26(33)32(30-24)20-13-7-3-8-14-20/h2-3,5-8,11-14H,4,9-10,15-17H2,1H3
InChIKeyKTRDCNVLRFKNCY-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.52
Rot. Bonds5

About 8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (PubChem CID 16611442) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one.

Molecular Properties

Compound Name8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
PubChem CID16611442
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESCc1oc(-c2ccccc2)nc1CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C27H25N5O2S/c1-18-21(28-25(34-18)19-11-5-2-6-12-19)17-35-27-29-24-23(22-15-9-4-10-16-31(22)27)26(33)32(30-24)20-13-7-3-8-14-20/h2-3,5-8,11-14H,4,9-10,15-17H2,1H3
InChIKeyKTRDCNVLRFKNCY-UHFFFAOYSA-N
XLogP5.52
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one with MolForge

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Related Compounds

8-(2-methoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 46648166
2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55737649
8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 60558999
8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 47772997
2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2696365
N-(3,5-dimethylphenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
CID 16526457
N-[(2R)-3-methylbutan-2-yl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
CID 2659166
ethyl 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanoate
CID 60600591
N-(cyclohexylmethyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
CID 16526465
8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 4856687
8-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 46668905
2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide
CID 5036624

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The IUPAC name of 8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (CID 16611442) is 8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one.
What is the SMILES notation for 8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The canonical SMILES for 8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is Cc1oc(-c2ccccc2)nc1CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2.
What is the InChIKey of 8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The InChIKey is KTRDCNVLRFKNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-18-21(28-25(34-18)19-11-5-2-6-12-19)17-35-27-29-24-23(22-15-9-4-10-16-31(22)27)26(33)32(30-24)20-13-7-3-8-14-20/h2-3,5-8,11-14H,4,9-10,15-17H2,1H3.
What are the key properties of 8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one has a molecular weight of 483.60 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is sourced from PubChem (CID 16611442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).