2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide

C23H18N4O2S — CID 16669411

IUPAC2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccccc2-c2ccccc2)c(=O)c2cc3sccc3n12
InChIInChI=1S/C23H18N4O2S/c1-15-25-26(23(29)20-13-21-19(27(15)20)11-12-30-21)14-22(28)24-18-10-6-5-9-17(18)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,24,28)
InChIKeySOEAFVPSXTVYOZ-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.32
Rot. Bonds4

About 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide

2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide (PubChem CID 16669411) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide
PubChem CID16669411
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide
SMILESCc1nn(CC(=O)Nc2ccccc2-c2ccccc2)c(=O)c2cc3sccc3n12
InChIInChI=1S/C23H18N4O2S/c1-15-25-26(23(29)20-13-21-19(27(15)20)11-12-30-21)14-22(28)24-18-10-6-5-9-17(18)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,24,28)
InChIKeySOEAFVPSXTVYOZ-UHFFFAOYSA-N
XLogP4.32
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate
CID 126469240
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20884249
2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)-N-(2-phenylphenyl)acetamide
CID 26566443
4-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylethyl)butanamide
CID 6620337
3-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
CID 16671929
N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16669820
2-[3-(hydroxymethyl)-6-methyl-4-oxopyridazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 86816077
2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-pyridin-4-ylacetamide
CID 16669755
N-[2-(diethylamino)ethyl]-N-ethyl-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 95797318
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884265
4-methyl-N-(2-phenylphenyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 3225265
2-[12-[methyl(propyl)amino]-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]acetic acid
CID 168823742

Frequently Asked Questions

What is the IUPAC name of 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide?
The IUPAC name of 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide (CID 16669411) is 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide.
What is the SMILES notation for 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide?
The canonical SMILES for 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide is Cc1nn(CC(=O)Nc2ccccc2-c2ccccc2)c(=O)c2cc3sccc3n12.
What is the InChIKey of 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide?
The InChIKey is SOEAFVPSXTVYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-15-25-26(23(29)20-13-21-19(27(15)20)11-12-30-21)14-22(28)24-18-10-6-5-9-17(18)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,24,28).
What are the key properties of 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide?
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide has a molecular weight of 414.49 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide is sourced from PubChem (CID 16669411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).