N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C19H16Cl3N3O3S — CID 126014828

IUPACN-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C19H16Cl3N3O3S/c1-10-13(21)4-3-5-15(10)23-17(26)9-29-19-25-24-18(28-19)11(2)27-16-7-6-12(20)8-14(16)22/h3-8,11H,9H2,1-2H3,(H,23,26)/t11-/m1/s1
InChIKeyWWQSNPWORCFQRD-LLVKDONJSA-N
MW472.78 g/mol
LogP6.21
Rot. Bonds7

About N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 126014828) has the molecular formula C19H16Cl3N3O3S and a molecular weight of 472.78 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID126014828
Molecular FormulaC19H16Cl3N3O3S
Molecular Weight472.78 g/mol
Exact Mass471.00
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C19H16Cl3N3O3S/c1-10-13(21)4-3-5-15(10)23-17(26)9-29-19-25-24-18(28-19)11(2)27-16-7-6-12(20)8-14(16)22/h3-8,11H,9H2,1-2H3,(H,23,26)/t11-/m1/s1
InChIKeyWWQSNPWORCFQRD-LLVKDONJSA-N
XLogP6.21
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.78
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126014628
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126011735
2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 126014589
2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 126011011
N-(4-bromo-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126014362
N-(3-chloro-2-methylphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4222281
2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 126014777
N-(3-bromo-4-chlorophenyl)-2-[[5-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126014068
2-[[5-[3-(2,4-dichlorophenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 126020030
N-(2,3-dichlorophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 28564153
tert-butyl N-[(1R,2S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92506959
N-(2,5-difluorophenyl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957656

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 126014828) is N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nnc([C@@H](C)Oc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is WWQSNPWORCFQRD-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16Cl3N3O3S/c1-10-13(21)4-3-5-15(10)23-17(26)9-29-19-25-24-18(28-19)11(2)27-16-7-6-12(20)8-14(16)22/h3-8,11H,9H2,1-2H3,(H,23,26)/t11-/m1/s1.
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 472.78 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[5-[(1R)-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 126014828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).