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

C18H17N5O5S — CID 1026773

IUPAC2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H17N5O5S/c1-25-13-5-3-11(7-15(13)26-2)19-17(24)9-29-18-20-21-22-23(18)12-4-6-14-16(8-12)28-10-27-14/h3-8H,9-10H2,1-2H3,(H,19,24)
InChIKeyUCEUDNDTMHQTKJ-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.14
Rot. Bonds7

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

2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 1026773) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID1026773
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H17N5O5S/c1-25-13-5-3-11(7-15(13)26-2)19-17(24)9-29-18-20-21-22-23(18)12-4-6-14-16(8-12)28-10-27-14/h3-8H,9-10H2,1-2H3,(H,19,24)
InChIKeyUCEUDNDTMHQTKJ-UHFFFAOYSA-N
XLogP2.14
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide (CID 1026773) is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is UCEUDNDTMHQTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-25-13-5-3-11(7-15(13)26-2)19-17(24)9-29-18-20-21-22-23(18)12-4-6-14-16(8-12)28-10-27-14/h3-8H,9-10H2,1-2H3,(H,19,24).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide?
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 415.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1026773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).