N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide

C13H13N3O3S2 — CID 24979043

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
SMILESCC(Sc1nncs1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13N3O3S2/c1-8(21-13-16-14-7-20-13)12(17)15-9-2-3-10-11(6-9)19-5-4-18-10/h2-3,6-8H,4-5H2,1H3,(H,15,17)
InChIKeyDJDNDYVBTWZIKA-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.43
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (PubChem CID 24979043) 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-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
PubChem CID24979043
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
SMILESCC(Sc1nncs1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13N3O3S2/c1-8(21-13-16-14-7-20-13)12(17)15-9-2-3-10-11(6-9)19-5-4-18-10/h2-3,6-8H,4-5H2,1H3,(H,15,17)
InChIKeyDJDNDYVBTWZIKA-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861219
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532163
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide
CID 649037
2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 666747
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2059964
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2063633
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501478
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507389
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 2999001
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 7191248
N-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 16196905
N-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532363

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide (CID 24979043) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide is CC(Sc1nncs1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
The InChIKey is DJDNDYVBTWZIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-8(21-13-16-14-7-20-13)12(17)15-9-2-3-10-11(6-9)19-5-4-18-10/h2-3,6-8H,4-5H2,1H3,(H,15,17).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide has a molecular weight of 323.40 g/mol, XLogP of 2.43, 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-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide is sourced from PubChem (CID 24979043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).