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

C21H25N5O5S — CID 1175635

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H25N5O5S/c1-28-16-7-5-14(11-18(16)30-3)9-10-22-20(27)13-32-21-23-24-25-26(21)15-6-8-17(29-2)19(12-15)31-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,27)
InChIKeyXSQXAIBBOFYNJF-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.15
Rot. Bonds11

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1175635) 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-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1175635
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H25N5O5S/c1-28-16-7-5-14(11-18(16)30-3)9-10-22-20(27)13-32-21-23-24-25-26(21)15-6-8-17(29-2)19(12-15)31-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,27)
InChIKeyXSQXAIBBOFYNJF-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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 1175635) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is XSQXAIBBOFYNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-28-16-7-5-14(11-18(16)30-3)9-10-22-20(27)13-32-21-23-24-25-26(21)15-6-8-17(29-2)19(12-15)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-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-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-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1175635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).