2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide

C20H23N5O3S — CID 8828725

IUPAC2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide
SMILESCOc1ccccc1OCCNC(=O)CSc1nnnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C20H23N5O3S/c1-14-10-15(2)12-16(11-14)25-20(22-23-24-25)29-13-19(26)21-8-9-28-18-7-5-4-6-17(18)27-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,21,26)
InChIKeyFFSBAQPEJAMDDB-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.58
Rot. Bonds9

About 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide

2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide (PubChem CID 8828725) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide
PubChem CID8828725
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide
SMILESCOc1ccccc1OCCNC(=O)CSc1nnnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C20H23N5O3S/c1-14-10-15(2)12-16(11-14)25-20(22-23-24-25)29-13-19(26)21-8-9-28-18-7-5-4-6-17(18)27-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,21,26)
InChIKeyFFSBAQPEJAMDDB-UHFFFAOYSA-N
XLogP2.58
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyphenoxy)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8682552
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 40669999
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 17412252
N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 34529736
N-(2-methoxyethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2608749
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 858459
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 8805938
methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate
CID 8805947
(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 9002642
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 42067738
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 7455398
2-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16535931

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide (CID 8828725) is 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide is COc1ccccc1OCCNC(=O)CSc1nnnn1-c1cc(C)cc(C)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide?
The InChIKey is FFSBAQPEJAMDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-14-10-15(2)12-16(11-14)25-20(22-23-24-25)29-13-19(26)21-8-9-28-18-7-5-4-6-17(18)27-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,21,26).
What are the key properties of 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide?
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide is sourced from PubChem (CID 8828725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).