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

C21H23N7O2S — CID 50844971

IUPACN-(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
SMILESCc1ccc(NC(=O)Cn2nc3c4sc(N5CCCCC5)nc4ncn3c2=O)c(C)c1
InChIInChI=1S/C21H23N7O2S/c1-13-6-7-15(14(2)10-13)23-16(29)11-28-21(30)27-12-22-18-17(19(27)25-28)31-20(24-18)26-8-4-3-5-9-26/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,23,29)
InChIKeyNZISFVLCPKFQLD-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.75
Rot. Bonds4

About 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

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 (PubChem CID 50844971) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID50844971
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC NameN-(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
SMILESCc1ccc(NC(=O)Cn2nc3c4sc(N5CCCCC5)nc4ncn3c2=O)c(C)c1
InChIInChI=1S/C21H23N7O2S/c1-13-6-7-15(14(2)10-13)23-16(29)11-28-21(30)27-12-22-18-17(19(27)25-28)31-20(24-18)26-8-4-3-5-9-26/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,23,29)
InChIKeyNZISFVLCPKFQLD-UHFFFAOYSA-N
XLogP2.75
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-(4-chloro-2-methoxy-5-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 50845020
N-(2,4-dimethylphenyl)-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784994
N-(2-fluoro-4-methylphenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 51369199
N-[2-(4-chlorophenyl)ethyl]-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 50845022
N-(2-methoxy-5-methylphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785077
N-(2,4-dimethylphenyl)-2-[8-[(3S)-3-methylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 94215702
2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide
CID 171146033
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-(2,5-dimethylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
CID 53043522
N-(2-chlorophenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)Cn2nc3c4sc(N5CCCCC5)nc4ncn3c2=O)c(C)c1.
What is the InChIKey of 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?
The InChIKey is NZISFVLCPKFQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-13-6-7-15(14(2)10-13)23-16(29)11-28-21(30)27-12-22-18-17(19(27)25-28)31-20(24-18)26-8-4-3-5-9-26/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,23,29).
What are the key properties of 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?
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 has a molecular weight of 437.53 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50844971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).