2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide

C19H21N5O3S — CID 1175629

IUPAC2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NCCc2ccccc2)cc1OC
InChIInChI=1S/C19H21N5O3S/c1-26-16-9-8-15(12-17(16)27-2)24-19(21-22-23-24)28-13-18(25)20-11-10-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,25)
InChIKeyBQCOODYWNRYBNX-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.13
Rot. Bonds9

About 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide

2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 1175629) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID1175629
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NCCc2ccccc2)cc1OC
InChIInChI=1S/C19H21N5O3S/c1-26-16-9-8-15(12-17(16)27-2)24-19(21-22-23-24)28-13-18(25)20-11-10-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,25)
InChIKeyBQCOODYWNRYBNX-UHFFFAOYSA-N
XLogP2.13
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(benzylsulfanyl)-N-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 16757446
N-(3-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 3525947
2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenethyl-acetamide
CID 651644
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[1-(2-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
CID 1262825
N-Benzo[1,3]dioxol-5-yl-2-(5-benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655999
N-[2-(4-methoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 985316
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2214925
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(3,4-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 645218
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(2,5-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 649383
N-(3-Acetylamino-phenyl)-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 649509
2-[1-(2,5-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenethyl-acetamide
CID 649518
2-[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 649536

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 1175629) is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide is COc1ccc(-n2nnnc2SCC(=O)NCCc2ccccc2)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is BQCOODYWNRYBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-26-16-9-8-15(12-17(16)27-2)24-19(21-22-23-24)28-13-18(25)20-11-10-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,25).
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide?
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 399.48 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 1175629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).