2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

C22H24N6O3S — CID 16859157

IUPAC2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESO=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCCCN1CCCC1=O
InChIInChI=1S/C22H24N6O3S/c29-18(23-9-5-11-26-10-4-8-19(26)30)12-16-14-32-22-25-20-17(21(31)27(16)22)13-24-28(20)15-6-2-1-3-7-15/h1-3,6-7,13,16H,4-5,8-12,14H2,(H,23,29)
InChIKeyRFUVMMQOOLYMTE-UHFFFAOYSA-N
MW452.54 g/mol
LogP1.75
Rot. Bonds7

About 2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 16859157) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
PubChem CID16859157
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESO=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCCCN1CCCC1=O
InChIInChI=1S/C22H24N6O3S/c29-18(23-9-5-11-26-10-4-8-19(26)30)12-16-14-32-22-25-20-17(21(31)27(16)22)13-24-28(20)15-6-2-1-3-7-15/h1-3,6-7,13,16H,4-5,8-12,14H2,(H,23,29)
InChIKeyRFUVMMQOOLYMTE-UHFFFAOYSA-N
XLogP1.75
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-morpholin-4-ylethyl)-2-[(12S)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 30607859
N-(3-methylbutyl)-2-[(12S)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 42476864
N-[2-(diethylamino)ethyl]-2-[(12R)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 42476877
N-[2-(diethylamino)ethyl]-2-[(12S)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 42476880
2-[(12R)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetic acid
CID 51696050
2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 16860237
N-cyclohexyl-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16859136
2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-propylacetamide
CID 16860894
2-[(12S)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 42065511
2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-octylacetamide
CID 16860155
2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 16859565
N-[4-(acetylsulfamoyl)phenyl]-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16859267

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The IUPAC name of 2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 16859157) is 2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is O=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCCCN1CCCC1=O.
What is the InChIKey of 2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The InChIKey is RFUVMMQOOLYMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c29-18(23-9-5-11-26-10-4-8-19(26)30)12-16-14-32-22-25-20-17(21(31)27(16)22)13-24-28(20)15-6-2-1-3-7-15/h1-3,6-7,13,16H,4-5,8-12,14H2,(H,23,29).
What are the key properties of 2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?
2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 452.54 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 16859157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).