10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C22H28N4OS — CID 10178898

IUPAC10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CSC2
InChIInChI=1S/C22H28N4OS/c1-6-15(7-2)23-21-18-11-28-12-19(18)24-22-20(14(4)25-26(21)22)17-9-8-16(27-5)10-13(17)3/h8-10,15,23H,6-7,11-12H2,1-5H3
InChIKeyKKWGEXKIRPFRKL-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.37
Rot. Bonds6

About 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 10178898) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID10178898
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CSC2
InChIInChI=1S/C22H28N4OS/c1-6-15(7-2)23-21-18-11-28-12-19(18)24-22-20(14(4)25-26(21)22)17-9-8-16(27-5)10-13(17)3/h8-10,15,23H,6-7,11-12H2,1-5H3
InChIKeyKKWGEXKIRPFRKL-UHFFFAOYSA-N
XLogP5.37
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Related Compounds

Verucerfont
CID 11596613
Pexacerfont
CID 9884366
5H-Cyclopenta(d)pyrazolo(1,5-a)pyrimidin-8-amine, 3-(2-chloro-4-methoxyphenyl)-N-(1-ethylpropyl)-6,7-dihydro-2-methyl-
CID 9801039
Bms-561388
CID 9908904
3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 9884878
Pyrazolo[1,5-a]-1,3,5-triazine, 12-21
CID 42618183
Pyrazolo[1,5-a]-1,3,5-triazine, 12-15
CID 42618178
Pyrazolo[1,5-a]-1,3,5-triazin-4-amine,8-(6-methoxy-2-methyl-3-pyridinyl)-2,7-dimethyl-N-[(1S)-1-methylpropyl]-
CID 42618221
N-cyclopentyl-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4973866
Pyrazolo[1,5-a]-1,3,5-triazine, 12-16
CID 9820671
Pyrazolo[1,5-a]-1,3,5-triazine, 12-1
CID 42618165
Pyrazolo[1,5-a]-1,3,5-triazine, 12-2
CID 42618166

Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 10178898) is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CSC2.
What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is KKWGEXKIRPFRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-6-15(7-2)23-21-18-11-28-12-19(18)24-22-20(14(4)25-26(21)22)17-9-8-16(27-5)10-13(17)3/h8-10,15,23H,6-7,11-12H2,1-5H3.
What are the key properties of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 396.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 10178898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).