N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide

C20H20N4O3S — CID 24523050

IUPACN-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
SMILESCc1cccc(NC(=O)NC(=O)Cn2cnc3sc4c(c3c2=O)CCC4)c1C
InChIInChI=1S/C20H20N4O3S/c1-11-5-3-7-14(12(11)2)22-20(27)23-16(25)9-24-10-21-18-17(19(24)26)13-6-4-8-15(13)28-18/h3,5,7,10H,4,6,8-9H2,1-2H3,(H2,22,23,25,27)
InChIKeyRWBWBWQUXIXBON-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.91
Rot. Bonds3

About N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide

N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide (PubChem CID 24523050) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
PubChem CID24523050
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
SMILESCc1cccc(NC(=O)NC(=O)Cn2cnc3sc4c(c3c2=O)CCC4)c1C
InChIInChI=1S/C20H20N4O3S/c1-11-5-3-7-14(12(11)2)22-20(27)23-16(25)9-24-10-21-18-17(19(24)26)13-6-4-8-15(13)28-18/h3,5,7,10H,4,6,8-9H2,1-2H3,(H2,22,23,25,27)
InChIKeyRWBWBWQUXIXBON-UHFFFAOYSA-N
XLogP2.91
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide with MolForge

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885834
N-[2-(2-methylphenyl)ethyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 8576911
N-(3-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7104057
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24523052
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7885862
N-(3-methylbutan-2-yl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 51196081
N-[(2R)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630089
N-[(2S)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630091
N-methyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]acetamide
CID 8576927
N-[(2-methylcyclohexyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 51196083
N-(2-chloro-4-methylphenyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885809
N-[2-(2-methylphenyl)ethyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112795644

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
The IUPAC name of N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide (CID 24523050) is N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide.
What is the SMILES notation for N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
The canonical SMILES for N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide is Cc1cccc(NC(=O)NC(=O)Cn2cnc3sc4c(c3c2=O)CCC4)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
The InChIKey is RWBWBWQUXIXBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-11-5-3-7-14(12(11)2)22-20(27)23-16(25)9-24-10-21-18-17(19(24)26)13-6-4-8-15(13)28-18/h3,5,7,10H,4,6,8-9H2,1-2H3,(H2,22,23,25,27).
What are the key properties of N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide has a molecular weight of 396.47 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide is sourced from PubChem (CID 24523050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).