N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide

C16H14BrN7O2S — CID 50845137

IUPACN-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
SMILESCN(C)c1nc2ncn3c(=O)n(CC(=O)Nc4cccc(Br)c4)nc3c2s1
InChIInChI=1S/C16H14BrN7O2S/c1-22(2)15-20-13-12(27-15)14-21-24(16(26)23(14)8-18-13)7-11(25)19-10-5-3-4-9(17)6-10/h3-6,8H,7H2,1-2H3,(H,19,25)
InChIKeyYKCZJGGOGWORND-UHFFFAOYSA-N
MW448.31 g/mol
LogP1.97
Rot. Bonds4

About N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide

N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide (PubChem CID 50845137) has the molecular formula C16H14BrN7O2S and a molecular weight of 448.31 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
PubChem CID50845137
Molecular FormulaC16H14BrN7O2S
Molecular Weight448.31 g/mol
Exact Mass447.01
IUPAC NameN-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
SMILESCN(C)c1nc2ncn3c(=O)n(CC(=O)Nc4cccc(Br)c4)nc3c2s1
InChIInChI=1S/C16H14BrN7O2S/c1-22(2)15-20-13-12(27-15)14-21-24(16(26)23(14)8-18-13)7-11(25)19-10-5-3-4-9(17)6-10/h3-6,8H,7H2,1-2H3,(H,19,25)
InChIKeyYKCZJGGOGWORND-UHFFFAOYSA-N
XLogP1.97
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide with MolForge

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50845197
N-(2,4-dimethoxyphenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 53331425
N-[2-(cyclohexen-1-yl)ethyl]-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50845136
N-(2-chloro-4-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50844882
2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46383086
N-(2,4-dimethylphenyl)-2-(5-oxo-11-piperidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50844971
2-(9-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-chlorophenyl)acetamide
CID 53020107
N-(3-fluorophenyl)-2-(3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020040
N-(3-bromophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50761013
N-(4-methoxyphenyl)-2-(5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 53010708
N-(4-chloro-2-fluorophenyl)-2-(5-oxo-11-piperidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50843547
N-(3-bromophenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833835

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide (CID 50845137) is N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide is CN(C)c1nc2ncn3c(=O)n(CC(=O)Nc4cccc(Br)c4)nc3c2s1.
What is the InChIKey of N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
The InChIKey is YKCZJGGOGWORND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN7O2S/c1-22(2)15-20-13-12(27-15)14-21-24(16(26)23(14)8-18-13)7-11(25)19-10-5-3-4-9(17)6-10/h3-6,8H,7H2,1-2H3,(H,19,25).
What are the key properties of N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide?
N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide has a molecular weight of 448.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[11-(dimethylamino)-5-oxo-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide is sourced from PubChem (CID 50845137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).