N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C20H20N6O4S — CID 27160155

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H20N6O4S/c1-12-3-4-13(2)15(9-12)26-20(23-24-25-26)31-11-18(27)22-19(28)21-14-5-6-16-17(10-14)30-8-7-29-16/h3-6,9-10H,7-8,11H2,1-2H3,(H2,21,22,27,28)
InChIKeyRWPPWFPLOYBBDZ-UHFFFAOYSA-N
MW440.49 g/mol
LogP2.49
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 27160155) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID27160155
Molecular FormulaC20H20N6O4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H20N6O4S/c1-12-3-4-13(2)15(9-12)26-20(23-24-25-26)31-11-18(27)22-19(28)21-14-5-6-16-17(10-14)30-8-7-29-16/h3-6,9-10H,7-8,11H2,1-2H3,(H2,21,22,27,28)
InChIKeyRWPPWFPLOYBBDZ-UHFFFAOYSA-N
XLogP2.49
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26374538
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1175731
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35458029
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4544058
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 27136190
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449756
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2485542
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623241
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4973936
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27270438
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7459677

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 27160155) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(C)c(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is RWPPWFPLOYBBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-12-3-4-13(2)15(9-12)26-20(23-24-25-26)31-11-18(27)22-19(28)21-14-5-6-16-17(10-14)30-8-7-29-16/h3-6,9-10H,7-8,11H2,1-2H3,(H2,21,22,27,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 440.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 27160155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).