4-[[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]acetyl]amino]benzamide

C22H17ClN6O3S — CID 16860164

IUPAC4-[[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]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CC2CSc3nc4c(cnn4-c4ccc(Cl)cc4)c(=O)n32)cc1
InChIInChI=1S/C22H17ClN6O3S/c23-13-3-7-15(8-4-13)29-20-17(10-25-29)21(32)28-16(11-33-22(28)27-20)9-18(30)26-14-5-1-12(2-6-14)19(24)31/h1-8,10,16H,9,11H2,(H2,24,31)(H,26,30)
InChIKeyRSAGGKUVBLAZPI-UHFFFAOYSA-N
MW480.94 g/mol
LogP3.01
Rot. Bonds5

About 4-[[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]acetyl]amino]benzamide

4-[[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]acetyl]amino]benzamide (PubChem CID 16860164) has the molecular formula C22H17ClN6O3S and a molecular weight of 480.94 g/mol. Its IUPAC name is 4-[[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]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[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]acetyl]amino]benzamide
PubChem CID16860164
Molecular FormulaC22H17ClN6O3S
Molecular Weight480.94 g/mol
Exact Mass480.08
IUPAC Name4-[[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]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CC2CSc3nc4c(cnn4-c4ccc(Cl)cc4)c(=O)n32)cc1
InChIInChI=1S/C22H17ClN6O3S/c23-13-3-7-15(8-4-13)29-20-17(10-25-29)21(32)28-16(11-33-22(28)27-20)9-18(30)26-14-5-1-12(2-6-14)19(24)31/h1-8,10,16H,9,11H2,(H2,24,31)(H,26,30)
InChIKeyRSAGGKUVBLAZPI-UHFFFAOYSA-N
XLogP3.01
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.94
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[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]acetyl]amino]benzamide with MolForge

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Related Compounds

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-(2,6-dimethylphenyl)acetamide
CID 16860112
N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859942
methyl 4-[[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]acetyl]amino]benzoate
CID 16860316
N-benzyl-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]acetamide
CID 16860025
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 16859855
butyl 4-[[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)acetyl]amino]benzoate
CID 16859198
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-(2-nitrophenyl)acetamide
CID 16860073
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
N-(4-anilinophenyl)-2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860615
1-[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]acetyl]piperidine-4-carboxamide
CID 16860158
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-(2,3,4-trifluorophenyl)acetamide
CID 16860376
N-(4-chloro-3-nitrophenyl)-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 16859255

Frequently Asked Questions

What is the IUPAC name of 4-[[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]acetyl]amino]benzamide?
The IUPAC name of 4-[[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]acetyl]amino]benzamide (CID 16860164) is 4-[[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]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[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]acetyl]amino]benzamide?
The canonical SMILES for 4-[[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]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CC2CSc3nc4c(cnn4-c4ccc(Cl)cc4)c(=O)n32)cc1.
What is the InChIKey of 4-[[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]acetyl]amino]benzamide?
The InChIKey is RSAGGKUVBLAZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O3S/c23-13-3-7-15(8-4-13)29-20-17(10-25-29)21(32)28-16(11-33-22(28)27-20)9-18(30)26-14-5-1-12(2-6-14)19(24)31/h1-8,10,16H,9,11H2,(H2,24,31)(H,26,30).
What are the key properties of 4-[[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]acetyl]amino]benzamide?
4-[[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]acetyl]amino]benzamide has a molecular weight of 480.94 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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]acetyl]amino]benzamide is sourced from PubChem (CID 16860164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).