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

C12H12N4O3S2 — CID 2222394

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESNc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C12H12N4O3S2/c13-11-15-16-12(21-11)20-5-10(17)14-4-7-1-2-8-9(3-7)19-6-18-8/h1-3H,4-6H2,(H2,13,15)(H,14,17)
InChIKeyLQRXEYFNLFENNS-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.26
Rot. Bonds5

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 2222394) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID2222394
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESNc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C12H12N4O3S2/c13-11-15-16-12(21-11)20-5-10(17)14-4-7-1-2-8-9(3-7)19-6-18-8/h1-3H,4-6H2,(H2,13,15)(H,14,17)
InChIKeyLQRXEYFNLFENNS-UHFFFAOYSA-N
XLogP1.26
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647143
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 648292
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 649764
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 977165
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1452351
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide
CID 2139613
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 2222394) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The InChIKey is LQRXEYFNLFENNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c13-11-15-16-12(21-11)20-5-10(17)14-4-7-1-2-8-9(3-7)19-6-18-8/h1-3H,4-6H2,(H2,13,15)(H,14,17).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 324.39 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 2222394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).