4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide

C22H26N6O4S — CID 647246

IUPAC4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C22H26N6O4S/c1-5-27(6-2)21(30)15-7-9-16(10-8-15)23-20(29)14-33-22-24-25-26-28(22)18-13-17(31-3)11-12-19(18)32-4/h7-13H,5-6,14H2,1-4H3,(H,23,29)
InChIKeyAFQOFXNNFDTXHC-UHFFFAOYSA-N
MW470.56 g/mol
LogP2.89
Rot. Bonds10

About 4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide

4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide (PubChem CID 647246) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide
PubChem CID647246
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C22H26N6O4S/c1-5-27(6-2)21(30)15-7-9-16(10-8-15)23-20(29)14-33-22-24-25-26-28(22)18-13-17(31-3)11-12-19(18)32-4/h7-13H,5-6,14H2,1-4H3,(H,23,29)
InChIKeyAFQOFXNNFDTXHC-UHFFFAOYSA-N
XLogP2.89
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide (CID 647246) is 4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)cc1.
What is the InChIKey of 4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide?
The InChIKey is AFQOFXNNFDTXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-5-27(6-2)21(30)15-7-9-16(10-8-15)23-20(29)14-33-22-24-25-26-28(22)18-13-17(31-3)11-12-19(18)32-4/h7-13H,5-6,14H2,1-4H3,(H,23,29).
What are the key properties of 4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide?
4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide has a molecular weight of 470.56 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 647246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).