N-(2-phenylethyl)-2-(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)acetamide

C23H18N4OS — CID 6407249

IUPACN-(2-phenylethyl)-2-(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)acetamide
SMILESO=C(CSc1nnc2c(n1)-c1cccc3cccc-2c13)NCCc1ccccc1
InChIInChI=1S/C23H18N4OS/c28-19(24-13-12-15-6-2-1-3-7-15)14-29-23-25-21-17-10-4-8-16-9-5-11-18(20(16)17)22(21)26-27-23/h1-11H,12-14H2,(H,24,28)
InChIKeyLPPOJAHBKDHKJL-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.12
Rot. Bonds6

About N-(2-phenylethyl)-2-(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)acetamide

N-(2-phenylethyl)-2-(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)acetamide (PubChem CID 6407249) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-(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)acetamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-(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)acetamide
PubChem CID6407249
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC NameN-(2-phenylethyl)-2-(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)acetamide
SMILESO=C(CSc1nnc2c(n1)-c1cccc3cccc-2c13)NCCc1ccccc1
InChIInChI=1S/C23H18N4OS/c28-19(24-13-12-15-6-2-1-3-7-15)14-29-23-25-21-17-10-4-8-16-9-5-11-18(20(16)17)22(21)26-27-23/h1-11H,12-14H2,(H,24,28)
InChIKeyLPPOJAHBKDHKJL-UHFFFAOYSA-N
XLogP4.12
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-phenylethyl)-2-(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)acetamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-(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)acetamide
CID 43811442
N-(2-phenylethyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 846435
2-(6-ethyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 20938911
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-phenylethyl)propanamide
CID 113202430
N-(2-phenylethyl)-2-(4-phenylpyrimidin-2-yl)sulfanylacetamide
CID 6487647
N-(2-phenylethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3299041
2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 154884054
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 6413972
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2644921
N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 8806652
2-[6-(2-methylphenyl)pyridazin-3-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 8699651
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-(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)acetamide?
The IUPAC name of N-(2-phenylethyl)-2-(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)acetamide (CID 6407249) is N-(2-phenylethyl)-2-(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)acetamide.
What is the SMILES notation for N-(2-phenylethyl)-2-(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)acetamide?
The canonical SMILES for N-(2-phenylethyl)-2-(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)acetamide is O=C(CSc1nnc2c(n1)-c1cccc3cccc-2c13)NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)-2-(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)acetamide?
The InChIKey is LPPOJAHBKDHKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c28-19(24-13-12-15-6-2-1-3-7-15)14-29-23-25-21-17-10-4-8-16-9-5-11-18(20(16)17)22(21)26-27-23/h1-11H,12-14H2,(H,24,28).
What are the key properties of N-(2-phenylethyl)-2-(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)acetamide?
N-(2-phenylethyl)-2-(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)acetamide has a molecular weight of 398.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-(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)acetamide is sourced from PubChem (CID 6407249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).