N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C21H25N5O5S — CID 1175580

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cc(OC)cc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H25N5O5S/c1-28-16-10-15(11-17(12-16)29-2)26-21(23-24-25-26)32-13-20(27)22-8-7-14-5-6-18(30-3)19(9-14)31-4/h5-6,9-12H,7-8,13H2,1-4H3,(H,22,27)
InChIKeyHIKJZQATLWNQEH-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.15
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1175580) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1175580
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cc(OC)cc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H25N5O5S/c1-28-16-10-15(11-17(12-16)29-2)26-21(23-24-25-26)32-13-20(27)22-8-7-14-5-6-18(30-3)19(9-14)31-4/h5-6,9-12H,7-8,13H2,1-4H3,(H,22,27)
InChIKeyHIKJZQATLWNQEH-UHFFFAOYSA-N
XLogP2.15
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenethyl-acetamide
CID 651644
1-(4-Methylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylsulfanyl]tetrazole
CID 992688
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[1-(2-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
CID 1262825
N-[2-(4-methoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 985316
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(2,5-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 649383
2-[1-(2,5-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenethyl-acetamide
CID 649518
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[1-(4-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 649879
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(3,5-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 653538
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 654256
2-{[1-(3,4-Dimethoxyphenyl)-1,2,3,4-tetrazol-5-YL]sulfanyl}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1175635
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1259985
N-(2-cyano-4,5-diethoxyphenyl)-2-{[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]thio}acetamide
CID 1517696

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 1175580) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1cc(OC)cc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is HIKJZQATLWNQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-28-16-10-15(11-17(12-16)29-2)26-21(23-24-25-26)32-13-20(27)22-8-7-14-5-6-18(30-3)19(9-14)31-4/h5-6,9-12H,7-8,13H2,1-4H3,(H,22,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 459.53 g/mol, XLogP of 2.15, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1175580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).