N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C19H18N6O4S — CID 26374538

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N6O4S/c1-11-4-3-5-12(2)17(11)25-19(22-23-24-25)30-9-16(26)21-18(27)20-13-6-7-14-15(8-13)29-10-28-14/h3-8H,9-10H2,1-2H3,(H2,20,21,26,27)
InChIKeyLXKKLYGJPOSRTO-UHFFFAOYSA-N
MW426.46 g/mol
LogP2.45
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 26374538) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID26374538
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N6O4S/c1-11-4-3-5-12(2)17(11)25-19(22-23-24-25)30-9-16(26)21-18(27)20-13-6-7-14-15(8-13)29-10-28-14/h3-8H,9-10H2,1-2H3,(H2,20,21,26,27)
InChIKeyLXKKLYGJPOSRTO-UHFFFAOYSA-N
XLogP2.45
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27160155
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27270438
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 33077261
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 42106138
N-(cyclopropylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8916842
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
CID 1175668
N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175644
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 27136190
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55443695
N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175687
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 26644049
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18099854

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 26374538) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1cccc(C)c1-n1nnnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is LXKKLYGJPOSRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-11-4-3-5-12(2)17(11)25-19(22-23-24-25)30-9-16(26)21-18(27)20-13-6-7-14-15(8-13)29-10-28-14/h3-8H,9-10H2,1-2H3,(H2,20,21,26,27).
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 426.46 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 26374538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).