N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide

C24H20N4O3S — CID 23861396

IUPACN-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2nnc3c(n2)-c2cccc4cccc-3c24)c(OC)c1
InChIInChI=1S/C24H20N4O3S/c1-30-15-9-10-18(19(13-15)31-2)25-20(29)11-12-32-24-26-22-16-7-3-5-14-6-4-8-17(21(14)16)23(22)27-28-24/h3-10,13H,11-12H2,1-2H3,(H,25,29)
InChIKeyCGKUJGDNFNESJS-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.81
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide

N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide (PubChem CID 23861396) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide
PubChem CID23861396
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC NameN-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2nnc3c(n2)-c2cccc4cccc-3c24)c(OC)c1
InChIInChI=1S/C24H20N4O3S/c1-30-15-9-10-18(19(13-15)31-2)25-20(29)11-12-32-24-26-22-16-7-3-5-14-6-4-8-17(21(14)16)23(22)27-28-24/h3-10,13H,11-12H2,1-2H3,(H,25,29)
InChIKeyCGKUJGDNFNESJS-UHFFFAOYSA-N
XLogP4.81
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide with MolForge

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Related Compounds

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CID 23804204
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CID 43811442
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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide (CID 23861396) is N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide is COc1ccc(NC(=O)CCSc2nnc3c(n2)-c2cccc4cccc-3c24)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide?
The InChIKey is CGKUJGDNFNESJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-30-15-9-10-18(19(13-15)31-2)25-20(29)11-12-32-24-26-22-16-7-3-5-14-6-4-8-17(21(14)16)23(22)27-28-24/h3-10,13H,11-12H2,1-2H3,(H,25,29).
What are the key properties of N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide?
N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide has a molecular weight of 444.52 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)propanamide is sourced from PubChem (CID 23861396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).