8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine

C26H27N3O2S — CID 142730545

IUPAC8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine
SMILESCOc1ccc(CNc2nc3nc4c(c(-c5ccc(OC)cc5)c3s2)CCCCC4)cc1
InChIInChI=1S/C26H27N3O2S/c1-30-19-12-8-17(9-13-19)16-27-26-29-25-24(32-26)23(18-10-14-20(31-2)15-11-18)21-6-4-3-5-7-22(21)28-25/h8-15H,3-7,16H2,1-2H3,(H,27,28,29)
InChIKeyTWZJRMMMNFJQPS-UHFFFAOYSA-N
MW445.59 g/mol
LogP6.26
Rot. Bonds6

About 8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine

8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine (PubChem CID 142730545) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine
PubChem CID142730545
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine
SMILESCOc1ccc(CNc2nc3nc4c(c(-c5ccc(OC)cc5)c3s2)CCCCC4)cc1
InChIInChI=1S/C26H27N3O2S/c1-30-19-12-8-17(9-13-19)16-27-26-29-25-24(32-26)23(18-10-14-20(31-2)15-11-18)21-6-4-3-5-7-22(21)28-25/h8-15H,3-7,16H2,1-2H3,(H,27,28,29)
InChIKeyTWZJRMMMNFJQPS-UHFFFAOYSA-N
XLogP6.26
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine?
The IUPAC name of 8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine (CID 142730545) is 8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine.
What is the SMILES notation for 8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine?
The canonical SMILES for 8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine is COc1ccc(CNc2nc3nc4c(c(-c5ccc(OC)cc5)c3s2)CCCCC4)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine?
The InChIKey is TWZJRMMMNFJQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-30-19-12-8-17(9-13-19)16-27-26-29-25-24(32-26)23(18-10-14-20(31-2)15-11-18)21-6-4-3-5-7-22(21)28-25/h8-15H,3-7,16H2,1-2H3,(H,27,28,29).
What are the key properties of 8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine?
8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine has a molecular weight of 445.59 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine is sourced from PubChem (CID 142730545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).