2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide

C27H34N6O2S — CID 53038849

IUPAC2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide
SMILESCCCCOc1ccc(C2CC3C4NN=C(SCC(=O)N(CC)c5ccccc5)N4C=CN3N2)cc1
InChIInChI=1S/C27H34N6O2S/c1-3-5-17-35-22-13-11-20(12-14-22)23-18-24-26-28-29-27(32(26)15-16-33(24)30-23)36-19-25(34)31(4-2)21-9-7-6-8-10-21/h6-16,23-24,26,28,30H,3-5,17-19H2,1-2H3
InChIKeySYHZBUFQKOJNSY-UHFFFAOYSA-N
MW506.68 g/mol
LogP4.26
Rot. Bonds9

About 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide

2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide (PubChem CID 53038849) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide
PubChem CID53038849
Molecular FormulaC27H34N6O2S
Molecular Weight506.68 g/mol
Exact Mass506.25
IUPAC Name2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide
SMILESCCCCOc1ccc(C2CC3C4NN=C(SCC(=O)N(CC)c5ccccc5)N4C=CN3N2)cc1
InChIInChI=1S/C27H34N6O2S/c1-3-5-17-35-22-13-11-20(12-14-22)23-18-24-26-28-29-27(32(26)15-16-33(24)30-23)36-19-25(34)31(4-2)21-9-7-6-8-10-21/h6-16,23-24,26,28,30H,3-5,17-19H2,1-2H3
InChIKeySYHZBUFQKOJNSY-UHFFFAOYSA-N
XLogP4.26
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide with MolForge

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Related Compounds

3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53076405
methyl 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038642
N-(2,4-dimethylphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038876
methyl 4-[[2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038587
N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893898
2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 156590422
2-[4-(aminomethyl)phenoxy]-N-ethyl-N-phenylacetamide
CID 16787196
N-(2-methoxyphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide
CID 52992332
N-ethyl-2-(4-methoxyphenoxy)-N-phenylacetamide
CID 922695
acetic acid;butoxybenzene
CID 162338086
N-ethyl-N-phenyl-4-(2-phenylethoxy)benzamide
CID 4956291
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 53334307

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide?
The IUPAC name of 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide (CID 53038849) is 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide.
What is the SMILES notation for 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide?
The canonical SMILES for 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide is CCCCOc1ccc(C2CC3C4NN=C(SCC(=O)N(CC)c5ccccc5)N4C=CN3N2)cc1.
What is the InChIKey of 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide?
The InChIKey is SYHZBUFQKOJNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2S/c1-3-5-17-35-22-13-11-20(12-14-22)23-18-24-26-28-29-27(32(26)15-16-33(24)30-23)36-19-25(34)31(4-2)21-9-7-6-8-10-21/h6-16,23-24,26,28,30H,3-5,17-19H2,1-2H3.
What are the key properties of 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide?
2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide has a molecular weight of 506.68 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-ethyl-N-phenylacetamide is sourced from PubChem (CID 53038849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).