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

C25H25N3OS — CID 101494792

IUPACN-[(4-methoxyphenyl)methyl]-8-phenyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine
SMILESCOc1ccc(CNc2nc3nc4c(c(-c5ccccc5)c3s2)CCCCC4)cc1
InChIInChI=1S/C25H25N3OS/c1-29-19-14-12-17(13-15-19)16-26-25-28-24-23(30-25)22(18-8-4-2-5-9-18)20-10-6-3-7-11-21(20)27-24/h2,4-5,8-9,12-15H,3,6-7,10-11,16H2,1H3,(H,26,27,28)
InChIKeyPUGBZUDRZNMCAW-UHFFFAOYSA-N
MW415.56 g/mol
LogP6.25
Rot. Bonds5

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

N-[(4-methoxyphenyl)methyl]-8-phenyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine (PubChem CID 101494792) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-8-phenyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-8-phenyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine
PubChem CID101494792
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-8-phenyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine
SMILESCOc1ccc(CNc2nc3nc4c(c(-c5ccccc5)c3s2)CCCCC4)cc1
InChIInChI=1S/C25H25N3OS/c1-29-19-14-12-17(13-15-19)16-26-25-28-24-23(30-25)22(18-8-4-2-5-9-18)20-10-6-3-7-11-21(20)27-24/h2,4-5,8-9,12-15H,3,6-7,10-11,16H2,1H3,(H,26,27,28)
InChIKeyPUGBZUDRZNMCAW-UHFFFAOYSA-N
XLogP6.25
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-methoxyphenyl)methyl]-8-phenyl-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 N-[(4-methoxyphenyl)methyl]-8-phenyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-8-phenyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine (CID 101494792) is N-[(4-methoxyphenyl)methyl]-8-phenyl-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 N-[(4-methoxyphenyl)methyl]-8-phenyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-8-phenyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine is COc1ccc(CNc2nc3nc4c(c(-c5ccccc5)c3s2)CCCCC4)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-8-phenyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine?
The InChIKey is PUGBZUDRZNMCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-29-19-14-12-17(13-15-19)16-26-25-28-24-23(30-25)22(18-8-4-2-5-9-18)20-10-6-3-7-11-21(20)27-24/h2,4-5,8-9,12-15H,3,6-7,10-11,16H2,1H3,(H,26,27,28).
What are the key properties of N-[(4-methoxyphenyl)methyl]-8-phenyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine?
N-[(4-methoxyphenyl)methyl]-8-phenyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine has a molecular weight of 415.56 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-8-phenyl-6-thia-2,4-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraen-5-amine is sourced from PubChem (CID 101494792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).