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

C21H25N5O2S — CID 2696365

IUPAC2-[(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
SMILESCC(C)NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C21H25N5O2S/c1-14(2)22-17(27)13-29-21-23-19-18(16-11-7-4-8-12-25(16)21)20(28)26(24-19)15-9-5-3-6-10-15/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3,(H,22,27)
InChIKeyIQBUOPLNDZXTFO-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.88
Rot. Bonds5

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-propan-2-ylacetamide

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 (PubChem CID 2696365) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 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-propan-2-ylacetamide.

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-propan-2-ylacetamide
PubChem CID2696365
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
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-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C21H25N5O2S/c1-14(2)22-17(27)13-29-21-23-19-18(16-11-7-4-8-12-25(16)21)20(28)26(24-19)15-9-5-3-6-10-15/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3,(H,22,27)
InChIKeyIQBUOPLNDZXTFO-UHFFFAOYSA-N
XLogP2.88
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.88
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]-N-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-propan-2-ylacetamide?
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-propan-2-ylacetamide (CID 2696365) 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-propan-2-ylacetamide.
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-propan-2-ylacetamide?
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-propan-2-ylacetamide is CC(C)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-propan-2-ylacetamide?
The InChIKey is IQBUOPLNDZXTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14(2)22-17(27)13-29-21-23-19-18(16-11-7-4-8-12-25(16)21)20(28)26(24-19)15-9-5-3-6-10-15/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3,(H,22,27).
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-propan-2-ylacetamide?
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 has a molecular weight of 411.53 g/mol, XLogP of 2.88, 5 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]-N-propan-2-ylacetamide is sourced from PubChem (CID 2696365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).