N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C20H18FN3O5S — CID 41190020

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C20H18FN3O5S/c1-12(28-15-5-3-2-4-14(15)21)19-23-24-20(29-19)30-10-18(25)22-9-13-6-7-16-17(8-13)27-11-26-16/h2-8,12H,9-11H2,1H3,(H,22,25)/t12-/m1/s1
InChIKeyOTVAJEUTCPXXJG-GFCCVEGCSA-N
MW431.45 g/mol
LogP3.49
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 41190020) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID41190020
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C20H18FN3O5S/c1-12(28-15-5-3-2-4-14(15)21)19-23-24-20(29-19)30-10-18(25)22-9-13-6-7-16-17(8-13)27-11-26-16/h2-8,12H,9-11H2,1H3,(H,22,25)/t12-/m1/s1
InChIKeyOTVAJEUTCPXXJG-GFCCVEGCSA-N
XLogP3.49
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1172916
N-benzyl-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7405326
N-[4-(cyanomethyl)phenyl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7630688
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 24573800
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide
CID 7443270
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2611280
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 78786604
1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 40918010
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2637438
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 24573787
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2644639
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide
CID 51565515

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 41190020) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is OTVAJEUTCPXXJG-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-12(28-15-5-3-2-4-14(15)21)19-23-24-20(29-19)30-10-18(25)22-9-13-6-7-16-17(8-13)27-11-26-16/h2-8,12H,9-11H2,1H3,(H,22,25)/t12-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 431.45 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 41190020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).