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

C13H14N4O3S2 — CID 4813924

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCC(Sc1nnc(N)s1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N4O3S2/c1-7(21-13-17-16-12(14)22-13)11(18)15-5-8-2-3-9-10(4-8)20-6-19-9/h2-4,7H,5-6H2,1H3,(H2,14,16)(H,15,18)
InChIKeyJEDGZUVDVNLPMZ-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.65
Rot. Bonds5

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide (PubChem CID 4813924) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
PubChem CID4813924
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCC(Sc1nnc(N)s1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N4O3S2/c1-7(21-13-17-16-12(14)22-13)11(18)15-5-8-2-3-9-10(4-8)20-6-19-9/h2-4,7H,5-6H2,1H3,(H2,14,16)(H,15,18)
InChIKeyJEDGZUVDVNLPMZ-UHFFFAOYSA-N
XLogP1.65
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.65
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
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-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 2215518
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

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)propanamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide (CID 4813924) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide is CC(Sc1nnc(N)s1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The InChIKey is JEDGZUVDVNLPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c1-7(21-13-17-16-12(14)22-13)11(18)15-5-8-2-3-9-10(4-8)20-6-19-9/h2-4,7H,5-6H2,1H3,(H2,14,16)(H,15,18).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide has a molecular weight of 338.41 g/mol, XLogP of 1.65, 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)propanamide is sourced from PubChem (CID 4813924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).