N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C20H23N5OS2 — CID 7886326

IUPACN-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NCCSCc2ccccc2)c(C)c1
InChIInChI=1S/C20H23N5OS2/c1-15-8-9-18(16(2)12-15)25-20(22-23-24-25)28-14-19(26)21-10-11-27-13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,26)
InChIKeyHISZUBASRWFFBI-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.42
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 7886326) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID7886326
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC NameN-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NCCSCc2ccccc2)c(C)c1
InChIInChI=1S/C20H23N5OS2/c1-15-8-9-18(16(2)12-15)25-20(22-23-24-25)28-14-19(26)21-10-11-27-13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,26)
InChIKeyHISZUBASRWFFBI-UHFFFAOYSA-N
XLogP3.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2420493
N-(2-benzylsulfanylethyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 7488695
3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
CID 1291544
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 17412252
N-(2-benzylsulfanylethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 7488699
N'-[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 2485464
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-ethylacetamide
CID 8691768
N-(2-phenylethyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4211934
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 42067738
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27941970
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491312
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234652

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 7886326) is N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-n2nnnc2SCC(=O)NCCSCc2ccccc2)c(C)c1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is HISZUBASRWFFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS2/c1-15-8-9-18(16(2)12-15)25-20(22-23-24-25)28-14-19(26)21-10-11-27-13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,26).
What are the key properties of N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 413.57 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 7886326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).