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

C21H25N5O5S — CID 1175500

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C21H25N5O5S/c1-28-15-6-7-16(18(12-15)30-3)26-21(23-24-25-26)32-13-20(27)22-10-9-14-5-8-17(29-2)19(11-14)31-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,27)
InChIKeyVHSKNLYUXAFCAM-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.15
Rot. Bonds11

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1175500) 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-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1175500
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C21H25N5O5S/c1-28-15-6-7-16(18(12-15)30-3)26-21(23-24-25-26)32-13-20(27)22-10-9-14-5-8-17(29-2)19(11-14)31-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,27)
InChIKeyVHSKNLYUXAFCAM-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-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 7455398
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2525104
2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 1175477
N-(2,4-dimethoxyphenyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175422
N'-[2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 3189435
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 43952699
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4899477
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7731000
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7196821
N-(2-methoxyethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2608749
2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 1175435
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 27443439

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 1175500) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is VHSKNLYUXAFCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-28-15-6-7-16(18(12-15)30-3)26-21(23-24-25-26)32-13-20(27)22-10-9-14-5-8-17(29-2)19(11-14)31-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-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-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1175500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).