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

C13H13N3O3S2 — CID 2139613

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C13H13N3O3S2/c1-8-15-16-13(21-8)20-6-12(17)14-5-9-2-3-10-11(4-9)19-7-18-10/h2-4H,5-7H2,1H3,(H,14,17)
InChIKeyUAUJFHTXJDUARM-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.98
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 2139613) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID2139613
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C13H13N3O3S2/c1-8-15-16-13(21-8)20-6-12(17)14-5-9-2-3-10-11(4-9)19-7-18-10/h2-4H,5-7H2,1H3,(H,14,17)
InChIKeyUAUJFHTXJDUARM-UHFFFAOYSA-N
XLogP1.98
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-piperidin-1-ylcarbamodithioate
CID 137642551
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-thiomorpholin-4-ylcarbamodithioate
CID 137662315
N-[(4-methoxyphenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 763193
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501883
N-(5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)isobutyramide
CID 7190939
N-(5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 7191064
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16196919
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-(4-methylpiperidin-1-yl)carbamodithioate
CID 137636591
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2222394
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2548280
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 4813924

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 2139613) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is UAUJFHTXJDUARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-8-15-16-13(21-8)20-6-12(17)14-5-9-2-3-10-11(4-9)19-7-18-10/h2-4H,5-7H2,1H3,(H,14,17).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 323.40 g/mol, XLogP of 1.98, 5 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-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2139613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).