N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide

C20H20N2O4S2 — CID 5309645

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCc1ccsc1-c1nc(CSCC(=O)NCc2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C20H20N2O4S2/c1-12-5-6-28-19(12)20-22-15(13(2)26-20)9-27-10-18(23)21-8-14-3-4-16-17(7-14)25-11-24-16/h3-7H,8-11H2,1-2H3,(H,21,23)
InChIKeyIUHRWFBKOOLZAV-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.30
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 5309645) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
PubChem CID5309645
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCc1ccsc1-c1nc(CSCC(=O)NCc2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C20H20N2O4S2/c1-12-5-6-28-19(12)20-22-15(13(2)26-20)9-27-10-18(23)21-8-14-3-4-16-17(7-14)25-11-24-16/h3-7H,8-11H2,1-2H3,(H,21,23)
InChIKeyIUHRWFBKOOLZAV-UHFFFAOYSA-N
XLogP4.30
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860145
2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 20860341
2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 20860351
N-[2-(4-chlorophenyl)ethyl]-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860345
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110410385
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 3163440
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 78786604
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 5308681
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 9314614
N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92504115
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]acetamide
CID 17424665

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 5309645) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is Cc1ccsc1-c1nc(CSCC(=O)NCc2ccc3c(c2)OCO3)c(C)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The InChIKey is IUHRWFBKOOLZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-12-5-6-28-19(12)20-22-15(13(2)26-20)9-27-10-18(23)21-8-14-3-4-16-17(7-14)25-11-24-16/h3-7H,8-11H2,1-2H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 416.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 5309645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).