2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide

C19H21N5O2S — CID 5036624

IUPAC2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide
SMILESCC(Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(N)=O
InChIInChI=1S/C19H21N5O2S/c1-12(16(20)25)27-19-21-17-15(14-10-6-3-7-11-23(14)19)18(26)24(22-17)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H2,20,25)
InChIKeyIOUSKUNIAJXTBA-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.23
Rot. Bonds4

About 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide

2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide (PubChem CID 5036624) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide
PubChem CID5036624
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide
SMILESCC(Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(N)=O
InChIInChI=1S/C19H21N5O2S/c1-12(16(20)25)27-19-21-17-15(14-10-6-3-7-11-23(14)19)18(26)24(22-17)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H2,20,25)
InChIKeyIOUSKUNIAJXTBA-UHFFFAOYSA-N
XLogP2.23
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide with MolForge

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Related Compounds

8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 16578582
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-(3-fluorophenyl)-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 46618118
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
4-phenyl-8-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 42947980
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
8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 16526429
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-methoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 46648166
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
8-(2-ethoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 51109450
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide?
The IUPAC name of 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) is 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide.
What is the SMILES notation for 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide?
The canonical SMILES for 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide is CC(Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(N)=O.
What is the InChIKey of 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide?
The InChIKey is IOUSKUNIAJXTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-12(16(20)25)27-19-21-17-15(14-10-6-3-7-11-23(14)19)18(26)24(22-17)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H2,20,25).
What are the key properties of 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide?
2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide has a molecular weight of 383.48 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]propanamide is sourced from PubChem (CID 5036624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).