2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide

C25H25N5O2S — CID 55368874

IUPAC2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccccc1NC(=O)C(Sc1nnnn1-c1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C25H25N5O2S/c1-4-32-22-13-9-8-12-21(22)26-24(31)23(19-10-6-5-7-11-19)33-25-27-28-29-30(25)20-15-14-17(2)18(3)16-20/h5-16,23H,4H2,1-3H3,(H,26,31)
InChIKeyDAGQNGNCWAXRNB-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.15
Rot. Bonds8

About 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide (PubChem CID 55368874) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
PubChem CID55368874
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccccc1NC(=O)C(Sc1nnnn1-c1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C25H25N5O2S/c1-4-32-22-13-9-8-12-21(22)26-24(31)23(19-10-6-5-7-11-19)33-25-27-28-29-30(25)20-15-14-17(2)18(3)16-20/h5-16,23H,4H2,1-3H3,(H,26,31)
InChIKeyDAGQNGNCWAXRNB-UHFFFAOYSA-N
XLogP5.15
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 16536965
N-cyclopropyl-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51210281
(2R)-N-(2-ethoxyphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464651
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621115
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)propanamide
CID 112773571
(2S)-N-(2,5-dimethylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 41100980
(2R)-N-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 41319947
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 40833893
(2S)-N-(2-chlorophenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9382865
N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 4233354
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylbutyl]propanamide
CID 8725573
2-(1-benzylimidazol-2-yl)sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16580437

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide (CID 55368874) is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide is CCOc1ccccc1NC(=O)C(Sc1nnnn1-c1ccc(C)c(C)c1)c1ccccc1.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide?
The InChIKey is DAGQNGNCWAXRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-4-32-22-13-9-8-12-21(22)26-24(31)23(19-10-6-5-7-11-19)33-25-27-28-29-30(25)20-15-14-17(2)18(3)16-20/h5-16,23H,4H2,1-3H3,(H,26,31).
What are the key properties of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide?
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide has a molecular weight of 459.58 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 55368874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).