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

C17H20N4O4S2 — CID 7191064

IUPACN-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H20N4O4S2/c1-10(2)5-14(22)19-16-20-21-17(27-16)26-8-15(23)18-7-11-3-4-12-13(6-11)25-9-24-12/h3-4,6,10H,5,7-9H2,1-2H3,(H,18,23)(H,19,20,22)
InChIKeyJHLVGHWYXURTGN-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.66
Rot. Bonds8

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

N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 7191064) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID7191064
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC NameN-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H20N4O4S2/c1-10(2)5-14(22)19-16-20-21-17(27-16)26-8-15(23)18-7-11-3-4-12-13(6-11)25-9-24-12/h3-4,6,10H,5,7-9H2,1-2H3,(H,18,23)(H,19,20,22)
InChIKeyJHLVGHWYXURTGN-UHFFFAOYSA-N
XLogP2.66
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.66
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
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
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

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]-3-methylbutanamide?
The IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 7191064) is N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is CC(C)CC(=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]-3-methylbutanamide?
The InChIKey is JHLVGHWYXURTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-10(2)5-14(22)19-16-20-21-17(27-16)26-8-15(23)18-7-11-3-4-12-13(6-11)25-9-24-12/h3-4,6,10H,5,7-9H2,1-2H3,(H,18,23)(H,19,20,22).
What are the key properties of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 408.51 g/mol, XLogP of 2.66, 8 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]-3-methylbutanamide is sourced from PubChem (CID 7191064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).