3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide

C19H19N5O2S — CID 15988329

IUPAC3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C19H19N5O2S/c1-12-3-5-13(6-4-12)11-20-16(25)8-7-15-21-22-19-23(2)18(26)17-14(24(15)19)9-10-27-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25)
InChIKeyYJWUGLPUUSPILT-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.20
Rot. Bonds5

About 3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide

3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 15988329) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide
PubChem CID15988329
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1
InChIInChI=1S/C19H19N5O2S/c1-12-3-5-13(6-4-12)11-20-16(25)8-7-15-21-22-19-23(2)18(26)17-14(24(15)19)9-10-27-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25)
InChIKeyYJWUGLPUUSPILT-UHFFFAOYSA-N
XLogP2.20
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide (CID 15988329) is 3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1.
What is the InChIKey of 3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is YJWUGLPUUSPILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-12-3-5-13(6-4-12)11-20-16(25)8-7-15-21-22-19-23(2)18(26)17-14(24(15)19)9-10-27-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25).
What are the key properties of 3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide?
3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 381.46 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 15988329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).