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

C15H16N4O4S2 — CID 7191125

IUPACN-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H16N4O4S2/c1-2-12(20)17-14-18-19-15(25-14)24-7-13(21)16-6-9-3-4-10-11(5-9)23-8-22-10/h3-5H,2,6-8H2,1H3,(H,16,21)(H,17,18,20)
InChIKeyUXJCSSTWZCTXGG-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.02
Rot. Bonds7

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

N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 7191125) has the molecular formula C15H16N4O4S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID7191125
Molecular FormulaC15H16N4O4S2
Molecular Weight380.45 g/mol
Exact Mass380.06
IUPAC NameN-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H16N4O4S2/c1-2-12(20)17-14-18-19-15(25-14)24-7-13(21)16-6-9-3-4-10-11(5-9)23-8-22-10/h3-5H,2,6-8H2,1H3,(H,16,21)(H,17,18,20)
InChIKeyUXJCSSTWZCTXGG-UHFFFAOYSA-N
XLogP2.02
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
Cyclopropanecarboxylic acid {5-[(4-methoxy-benzylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide
CID 1462693
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1842041
Methyl 2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 8438747
Ethyl 2-((5-(benzo[d][1,3]dioxole-5-carboxamido)-1,3,4-thiadiazol-2-yl)thio)propanoate
CID 16194842
Anticancer agent 208
CID 16023067
(S)-N-(5-(4-(1-(Benzo[d][1,3]dioxol-5-yl)ethyl)piperazin-1-yl)-1,3,4-thiadiazol-2-yl)acetamide
CID 118903008
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
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 673545
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 977165

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 7191125) is N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is UXJCSSTWZCTXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S2/c1-2-12(20)17-14-18-19-15(25-14)24-7-13(21)16-6-9-3-4-10-11(5-9)23-8-22-10/h3-5H,2,6-8H2,1H3,(H,16,21)(H,17,18,20).
What are the key properties of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 380.45 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 7191125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).