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

C12H11N3O3S2 — CID 708873

IUPACN-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C12H11N3O3S2/c1-7-14-15-12(20-7)19-5-11(16)13-8-2-3-9-10(4-8)18-6-17-9/h2-4H,5-6H2,1H3,(H,13,16)
InChIKeyJIGZWRLDCQPYQG-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.31
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 708873) has the molecular formula C12H11N3O3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID708873
Molecular FormulaC12H11N3O3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C12H11N3O3S2/c1-7-14-15-12(20-7)19-5-11(16)13-8-2-3-9-10(4-8)18-6-17-9/h2-4H,5-6H2,1H3,(H,13,16)
InChIKeyJIGZWRLDCQPYQG-UHFFFAOYSA-N
XLogP2.31
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 2049754
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 16303108
N-Benzo[1,3]dioxol-5-yl-2-(5-ethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 1080104
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2063633
N-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylmethylsulfanyl]acetamide
CID 2325736
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-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 16196905
N-(3-methoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 763323
N-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532363
N-(3,4-dimethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532477
N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 7191243

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 708873) is N-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is JIGZWRLDCQPYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S2/c1-7-14-15-12(20-7)19-5-11(16)13-8-2-3-9-10(4-8)18-6-17-9/h2-4H,5-6H2,1H3,(H,13,16).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 309.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 708873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).