N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine

C26H25N3OS — CID 69364961

IUPACN,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccccc1-c1nc2c([nH]1)-c1ccccc1Sc1ccccc1-2
InChIInChI=1S/C26H25N3OS/c1-29(2)16-9-17-30-21-13-6-3-10-18(21)26-27-24-19-11-4-7-14-22(19)31-23-15-8-5-12-20(23)25(24)28-26/h3-8,10-15H,9,16-17H2,1-2H3,(H,27,28)
InChIKeyMFTZKSYWEYZEOF-UHFFFAOYSA-N
MW427.57 g/mol
LogP6.21
Rot. Bonds6

About N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine

N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine (PubChem CID 69364961) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine
PubChem CID69364961
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC NameN,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccccc1-c1nc2c([nH]1)-c1ccccc1Sc1ccccc1-2
InChIInChI=1S/C26H25N3OS/c1-29(2)16-9-17-30-21-13-6-3-10-18(21)26-27-24-19-11-4-7-14-22(19)31-23-15-8-5-12-20(23)25(24)28-26/h3-8,10-15H,9,16-17H2,1-2H3,(H,27,28)
InChIKeyMFTZKSYWEYZEOF-UHFFFAOYSA-N
XLogP6.21
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine (CID 69364961) is N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine is CN(C)CCCOc1ccccc1-c1nc2c([nH]1)-c1ccccc1Sc1ccccc1-2.
What is the InChIKey of N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine?
The InChIKey is MFTZKSYWEYZEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-29(2)16-9-17-30-21-13-6-3-10-18(21)26-27-24-19-11-4-7-14-22(19)31-23-15-8-5-12-20(23)25(24)28-26/h3-8,10-15H,9,16-17H2,1-2H3,(H,27,28).
What are the key properties of N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine?
N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine has a molecular weight of 427.57 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-(13-thia-3,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaen-4-yl)phenoxy]propan-1-amine is sourced from PubChem (CID 69364961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).