2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide

C22H17N3O4S2 — CID 41193135

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C22H17N3O4S2/c26-19(23-20(18-7-4-10-30-18)14-5-2-1-3-6-14)12-31-22-25-24-21(29-22)15-8-9-16-17(11-15)28-13-27-16/h1-11,20H,12-13H2,(H,23,26)/t20-/m0/s1
InChIKeyCDEQBTHXHBINFS-FQEVSTJZSA-N
MW451.53 g/mol
LogP4.52
Rot. Bonds7

About 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 41193135) has the molecular formula C22H17N3O4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID41193135
Molecular FormulaC22H17N3O4S2
Molecular Weight451.53 g/mol
Exact Mass451.07
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C22H17N3O4S2/c26-19(23-20(18-7-4-10-30-18)14-5-2-1-3-6-14)12-31-22-25-24-21(29-22)15-8-9-16-17(11-15)28-13-27-16/h1-11,20H,12-13H2,(H,23,26)/t20-/m0/s1
InChIKeyCDEQBTHXHBINFS-FQEVSTJZSA-N
XLogP4.52
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 9361809
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7457667
N-benzhydryl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2083119
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7857288
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 9362002
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080106
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 4820905
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 41183387
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2699865
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2595437

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide (CID 41193135) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide is O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N[C@@H](c1ccccc1)c1cccs1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is CDEQBTHXHBINFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17N3O4S2/c26-19(23-20(18-7-4-10-30-18)14-5-2-1-3-6-14)12-31-22-25-24-21(29-22)15-8-9-16-17(11-15)28-13-27-16/h1-11,20H,12-13H2,(H,23,26)/t20-/m0/s1.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 451.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 41193135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).