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

C18H17N5O3S — CID 1175681

IUPAC2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H17N5O3S/c1-11-3-4-13(7-12(11)2)19-17(24)9-27-18-20-21-22-23(18)14-5-6-15-16(8-14)26-10-25-15/h3-8H,9-10H2,1-2H3,(H,19,24)
InChIKeyVJOXAQPOKKHEJX-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.74
Rot. Bonds5

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

2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide (PubChem CID 1175681) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
PubChem CID1175681
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C18H17N5O3S/c1-11-3-4-13(7-12(11)2)19-17(24)9-27-18-20-21-22-23(18)14-5-6-15-16(8-14)26-10-25-15/h3-8H,9-10H2,1-2H3,(H,19,24)
InChIKeyVJOXAQPOKKHEJX-UHFFFAOYSA-N
XLogP2.74
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide (CID 1175681) is 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is VJOXAQPOKKHEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-11-3-4-13(7-12(11)2)19-17(24)9-27-18-20-21-22-23(18)14-5-6-15-16(8-14)26-10-25-15/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-dimethylphenyl)acetamide?
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 383.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-dimethylphenyl)acetamide is sourced from PubChem (CID 1175681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).