2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C20H22N6O2S2 — CID 46572572

IUPAC2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SCC(=O)NCCSc2ccc(C)cc2)c1
InChIInChI=1S/C20H22N6O2S2/c1-14-6-8-18(9-7-14)29-11-10-21-19(28)13-30-20-23-24-25-26(20)17-5-3-4-16(12-17)22-15(2)27/h3-9,12H,10-11,13H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyMNKFNMXMZYUAKM-UHFFFAOYSA-N
MW442.57 g/mol
LogP2.93
Rot. Bonds9

About 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 46572572) has the molecular formula C20H22N6O2S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID46572572
Molecular FormulaC20H22N6O2S2
Molecular Weight442.57 g/mol
Exact Mass442.12
IUPAC Name2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SCC(=O)NCCSc2ccc(C)cc2)c1
InChIInChI=1S/C20H22N6O2S2/c1-14-6-8-18(9-7-14)29-11-10-21-19(28)13-30-20-23-24-25-26(20)17-5-3-4-16(12-17)22-15(2)27/h3-9,12H,10-11,13H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyMNKFNMXMZYUAKM-UHFFFAOYSA-N
XLogP2.93
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 55571943
N-[3-[5-(3-methylbutylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 38842731
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 1455252
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 2685083
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 55571388
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
N-[3-[5-(2-phenoxyethylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 46572679
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 42067738
N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
CID 1455221
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide
CID 55572394
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1075019
N-(3-chlorophenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648706

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 46572572) is 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is CC(=O)Nc1cccc(-n2nnnc2SCC(=O)NCCSc2ccc(C)cc2)c1.
What is the InChIKey of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is MNKFNMXMZYUAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S2/c1-14-6-8-18(9-7-14)29-11-10-21-19(28)13-30-20-23-24-25-26(20)17-5-3-4-16(12-17)22-15(2)27/h3-9,12H,10-11,13H2,1-2H3,(H,21,28)(H,22,27).
What are the key properties of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 442.57 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 46572572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).