N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide

C19H18N6O2S2 — CID 26387761

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(Cn2nnnc2SCC(=O)Nc2ccccc2SCC#N)cc1
InChIInChI=1S/C19H18N6O2S2/c1-27-15-8-6-14(7-9-15)12-25-19(22-23-24-25)29-13-18(26)21-16-4-2-3-5-17(16)28-11-10-20/h2-9H,11-13H2,1H3,(H,21,26)
InChIKeyGKIYBVSXFOIDIS-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.08
Rot. Bonds9

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide (PubChem CID 26387761) has the molecular formula C19H18N6O2S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
PubChem CID26387761
Molecular FormulaC19H18N6O2S2
Molecular Weight426.53 g/mol
Exact Mass426.09
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(Cn2nnnc2SCC(=O)Nc2ccccc2SCC#N)cc1
InChIInChI=1S/C19H18N6O2S2/c1-27-15-8-6-14(7-9-15)12-25-19(22-23-24-25)29-13-18(26)21-16-4-2-3-5-17(16)28-11-10-20/h2-9H,11-13H2,1H3,(H,21,26)
InChIKeyGKIYBVSXFOIDIS-UHFFFAOYSA-N
XLogP3.08
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,5-dichlorophenyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 55432186
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7988934
N-[(4-fluorophenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 27091861
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27160013
3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile
CID 24522665
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 27135863
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 55432169
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 55845969
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3-methoxyphenyl)methylsulfanyl]acetamide
CID 49153749
4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 26387767
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 46672088
2-(1-ethyltetrazol-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 864272

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide (CID 26387761) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide is COc1ccc(Cn2nnnc2SCC(=O)Nc2ccccc2SCC#N)cc1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide?
The InChIKey is GKIYBVSXFOIDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S2/c1-27-15-8-6-14(7-9-15)12-25-19(22-23-24-25)29-13-18(26)21-16-4-2-3-5-17(16)28-11-10-20/h2-9H,11-13H2,1H3,(H,21,26).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide has a molecular weight of 426.53 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 26387761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).