N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C13H13N3O3S2 — CID 2063633

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C13H13N3O3S2/c1-8-15-16-13(21-8)20-7-12(17)14-9-2-3-10-11(6-9)19-5-4-18-10/h2-3,6H,4-5,7H2,1H3,(H,14,17)
InChIKeyUAKSXXKKCRMYGK-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.35
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 2063633) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID2063633
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C13H13N3O3S2/c1-8-15-16-13(21-8)20-7-12(17)14-9-2-3-10-11(6-9)19-5-4-18-10/h2-3,6H,4-5,7H2,1H3,(H,14,17)
InChIKeyUAKSXXKKCRMYGK-UHFFFAOYSA-N
XLogP2.35
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 2063633) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is UAKSXXKKCRMYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-8-15-16-13(21-8)20-7-12(17)14-9-2-3-10-11(6-9)19-5-4-18-10/h2-3,6H,4-5,7H2,1H3,(H,14,17).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 323.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2063633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).