N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H21N3O4S — CID 8581954

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C21H21N3O4S/c1-14-3-6-16(7-4-14)20-22-23-21(28-20)29-13-19(25)24(2)12-15-5-8-17-18(11-15)27-10-9-26-17/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyCJSWBCKGUQCBIS-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.57
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 8581954) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID8581954
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C21H21N3O4S/c1-14-3-6-16(7-4-14)20-22-23-21(28-20)29-13-19(25)24(2)12-15-5-8-17-18(11-15)27-10-9-26-17/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyCJSWBCKGUQCBIS-UHFFFAOYSA-N
XLogP3.57
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 27967544
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 9362002
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065644
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7560893
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 18197016
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 27912722
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 7805643
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 646798
N-[(3,4-dichlorophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 34358258
N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 78863654
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8577235

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 8581954) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccc4c(c3)OCCO4)o2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is CJSWBCKGUQCBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14-3-6-16(7-4-14)20-22-23-21(28-20)29-13-19(25)24(2)12-15-5-8-17-18(11-15)27-10-9-26-17/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 411.48 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 8581954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).