N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C19H19N5O5S — CID 653538

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cc(OC)cc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H19N5O5S/c1-26-14-6-13(7-15(8-14)27-2)24-19(21-22-23-24)30-10-18(25)20-9-12-3-4-16-17(5-12)29-11-28-16/h3-8H,9-11H2,1-2H3,(H,20,25)
InChIKeyHNLBXAKAOAAEIM-UHFFFAOYSA-N
MW429.46 g/mol
LogP1.82
Rot. Bonds8

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 653538) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID653538
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cc(OC)cc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H19N5O5S/c1-26-14-6-13(7-15(8-14)27-2)24-19(21-22-23-24)30-10-18(25)20-9-12-3-4-16-17(5-12)29-11-28-16/h3-8H,9-11H2,1-2H3,(H,20,25)
InChIKeyHNLBXAKAOAAEIM-UHFFFAOYSA-N
XLogP1.82
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[1-(2-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
CID 1262825
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(2,5-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 649383
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-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 654256
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175635
2-(1-Benzo[1,3]dioxol-5-yl-1H-tetrazol-5-ylsulfanyl)-N-(3,4-dimethyl-phenyl)-acetamide
CID 1175681
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1259985
2-{[1-(1,3-benzodioxol-5-yl)-1H-tetrazol-5-yl]thio}-N-benzylacetamide
CID 2211423
3-{[1-(1,3-benzodioxol-5-yl)-1H-tetrazol-5-yl]thio}-N-(3,4-dimethylphenyl)propanamide
CID 2968061
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
CID 982600
N-Benzo[1,3]dioxol-5-yl-2-(1-benzyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644654
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1175629

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 653538) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1cc(OC)cc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is HNLBXAKAOAAEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-26-14-6-13(7-15(8-14)27-2)24-19(21-22-23-24)30-10-18(25)20-9-12-3-4-16-17(5-12)29-11-28-16/h3-8H,9-11H2,1-2H3,(H,20,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 429.46 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 653538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).