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

C22H24N6O3S — CID 2633182

IUPAC2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C22H24N6O3S/c1-2-12-23-21(31)24-17(29)14-32-22-25-19-18(16-11-7-4-8-13-27(16)22)20(30)28(26-19)15-9-5-3-6-10-15/h2-3,5-6,9-10H,1,4,7-8,11-14H2,(H2,23,24,29,31)
InChIKeyUHSYTDIKLBDVGG-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.36
Rot. Bonds6

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

2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 2633182) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 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]-N-(prop-2-enylcarbamoyl)acetamide.

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]-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID2633182
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C22H24N6O3S/c1-2-12-23-21(31)24-17(29)14-32-22-25-19-18(16-11-7-4-8-13-27(16)22)20(30)28(26-19)15-9-5-3-6-10-15/h2-3,5-6,9-10H,1,4,7-8,11-14H2,(H2,23,24,29,31)
InChIKeyUHSYTDIKLBDVGG-UHFFFAOYSA-N
XLogP2.36
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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]-N-(prop-2-enylcarbamoyl)acetamide?
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]-N-(prop-2-enylcarbamoyl)acetamide (CID 2633182) is 2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.
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]-N-(prop-2-enylcarbamoyl)acetamide?
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]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2.
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]-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is UHSYTDIKLBDVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-2-12-23-21(31)24-17(29)14-32-22-25-19-18(16-11-7-4-8-13-27(16)22)20(30)28(26-19)15-9-5-3-6-10-15/h2-3,5-6,9-10H,1,4,7-8,11-14H2,(H2,23,24,29,31).
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]-N-(prop-2-enylcarbamoyl)acetamide?
2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 452.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 2633182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).