N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C20H18N4O5S — CID 16832761

IUPACN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N4O5S/c25-17(21-9-13-6-7-15-16(8-13)28-12-27-15)11-30-20-24-23-18(29-20)10-22-19(26)14-4-2-1-3-5-14/h1-8H,9-12H2,(H,21,25)(H,22,26)
InChIKeyZYJZEDABTFGCIK-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.14
Rot. Bonds8

About N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 16832761) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID16832761
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N4O5S/c25-17(21-9-13-6-7-15-16(8-13)28-12-27-15)11-30-20-24-23-18(29-20)10-22-19(26)14-4-2-1-3-5-14/h1-8H,9-12H2,(H,21,25)(H,22,26)
InChIKeyZYJZEDABTFGCIK-UHFFFAOYSA-N
XLogP2.14
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3,4,5-trimethoxy-N-({5-[(2-oxo-2-piperidin-1-ylethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)benzamide
CID 3235759
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2374230
N-{[5-({2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}-2-chloro-6-fluorobenzamide
CID 3240723
N-{[5-({2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}-2-(4-chlorophenoxy)acetamide
CID 3241994
3,4-dimethoxy-N-({5-[(2-oxo-2-piperidin-1-ylethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)benzamide
CID 3242245
N-({5-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-oxoethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)thiophene-2-carboxamide
CID 3242430
3,4-dimethoxy-N-[(5-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 3244535
3,4,5-trimethoxy-N-((5-((2-morpholino-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)benzamide
CID 4114326
3,4-dimethoxy-N-((5-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)benzamide
CID 4123696
4-methoxy-N-({5-[(2-oxo-2-piperidin-1-ylethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)benzamide
CID 4140680
N-((5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-4-fluorobenzamide
CID 16832494
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2548280

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 16832761) is N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is ZYJZEDABTFGCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c25-17(21-9-13-6-7-15-16(8-13)28-12-27-15)11-30-20-24-23-18(29-20)10-22-19(26)14-4-2-1-3-5-14/h1-8H,9-12H2,(H,21,25)(H,22,26).
What are the key properties of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 426.45 g/mol, XLogP of 2.14, 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-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 16832761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).