2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

C22H20Cl2N2O4S — CID 30833286

IUPAC2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CSCc1cc(-c2ccc(Cl)cc2Cl)no1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20Cl2N2O4S/c1-13(14-2-5-20-21(8-14)29-7-6-28-20)25-22(27)12-31-11-16-10-19(26-30-16)17-4-3-15(23)9-18(17)24/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,25,27)/t13-/m1/s1
InChIKeyJZVLIFDZFOVHDV-CYBMUJFWSA-N
MW479.39 g/mol
LogP5.53
Rot. Bonds7

About 2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (PubChem CID 30833286) has the molecular formula C22H20Cl2N2O4S and a molecular weight of 479.39 g/mol. Its IUPAC name is 2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
PubChem CID30833286
Molecular FormulaC22H20Cl2N2O4S
Molecular Weight479.39 g/mol
Exact Mass478.05
IUPAC Name2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)CSCc1cc(-c2ccc(Cl)cc2Cl)no1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20Cl2N2O4S/c1-13(14-2-5-20-21(8-14)29-7-6-28-20)25-22(27)12-31-11-16-10-19(26-30-16)17-4-3-15(23)9-18(17)24/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,25,27)/t13-/m1/s1
InChIKeyJZVLIFDZFOVHDV-CYBMUJFWSA-N
XLogP5.53
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.39
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 25435322
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18143430
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 4790552
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 18192212
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51177619
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 9457629
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664258
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 8812952
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 51727473

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The IUPAC name of 2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (CID 30833286) is 2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The canonical SMILES for 2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is C[C@@H](NC(=O)CSCc1cc(-c2ccc(Cl)cc2Cl)no1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The InChIKey is JZVLIFDZFOVHDV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20Cl2N2O4S/c1-13(14-2-5-20-21(8-14)29-7-6-28-20)25-22(27)12-31-11-16-10-19(26-30-16)17-4-3-15(23)9-18(17)24/h2-5,8-10,13H,6-7,11-12H2,1H3,(H,25,27)/t13-/m1/s1.
What are the key properties of 2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide has a molecular weight of 479.39 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is sourced from PubChem (CID 30833286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).