N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide

C22H22N4O2S — CID 46328075

IUPACN-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
SMILESCC(C)Oc1ccc(CNC(=O)CSc2nc3ncccc3n3cccc23)cc1
InChIInChI=1S/C22H22N4O2S/c1-15(2)28-17-9-7-16(8-10-17)13-24-20(27)14-29-22-19-6-4-12-26(19)18-5-3-11-23-21(18)25-22/h3-12,15H,13-14H2,1-2H3,(H,24,27)
InChIKeyMUAYQRRDGVUEQR-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.08
Rot. Bonds7

About N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide

N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide (PubChem CID 46328075) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
PubChem CID46328075
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
SMILESCC(C)Oc1ccc(CNC(=O)CSc2nc3ncccc3n3cccc23)cc1
InChIInChI=1S/C22H22N4O2S/c1-15(2)28-17-9-7-16(8-10-17)13-24-20(27)14-29-22-19-6-4-12-26(19)18-5-3-11-23-21(18)25-22/h3-12,15H,13-14H2,1-2H3,(H,24,27)
InChIKeyMUAYQRRDGVUEQR-UHFFFAOYSA-N
XLogP4.08
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
CID 46336653
2-phenylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 43909294
2-[(3-cyano-2-pyridinyl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53365769
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 20920660
2-[(4-methoxyphenyl)methylamino]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 54838126
2-phenoxy-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28633501
N,N'-bis[(4-propan-2-yloxyphenyl)methyl]decanediamide
CID 43911135
N-[(4-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 17234223
2-(4-oxocinnolin-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 134049978
N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167853
4-oxo-N-[(4-propan-2-yloxyphenyl)methyl]pyrido[1,2-a]pyrimidine-3-carboxamide
CID 134057826
3-(4-methoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 52573357

Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide?
The IUPAC name of N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide (CID 46328075) is N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide?
The canonical SMILES for N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide is CC(C)Oc1ccc(CNC(=O)CSc2nc3ncccc3n3cccc23)cc1.
What is the InChIKey of N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide?
The InChIKey is MUAYQRRDGVUEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15(2)28-17-9-7-16(8-10-17)13-24-20(27)14-29-22-19-6-4-12-26(19)18-5-3-11-23-21(18)25-22/h3-12,15H,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide?
N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide has a molecular weight of 406.51 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide is sourced from PubChem (CID 46328075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).