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

C22H28N4OS — CID 10222402

IUPAC10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-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)CCS2
InChIInChI=1S/C22H28N4OS/c1-6-15(7-2)23-22-20-18(10-11-28-20)24-21-19(14(4)25-26(21)22)17-9-8-16(27-5)12-13(17)3/h8-9,12,15,23H,6-7,10-11H2,1-5H3
InChIKeyHPHDNFZGAJCFST-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.27
Rot. Bonds6

About 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-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-4-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 10222402) 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-4-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-4-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID10222402
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-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)CCS2
InChIInChI=1S/C22H28N4OS/c1-6-15(7-2)23-22-20-18(10-11-28-20)24-21-19(14(4)25-26(21)22)17-9-8-16(27-5)12-13(17)3/h8-9,12,15,23H,6-7,10-11H2,1-5H3
InChIKeyHPHDNFZGAJCFST-UHFFFAOYSA-N
XLogP5.27
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 ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-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-4-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 10222402) is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-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-4-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-4-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)CCS2.
What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is HPHDNFZGAJCFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-6-15(7-2)23-22-20-18(10-11-28-20)24-21-19(14(4)25-26(21)22)17-9-8-16(27-5)12-13(17)3/h8-9,12,15,23H,6-7,10-11H2,1-5H3.
What are the key properties of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-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-4-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 5.27, 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-4-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 10222402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).