N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

C21H20ClN3O6S — CID 4533271

IUPACN-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C21H20ClN3O6S/c1-28-16-8-13(9-17(29-2)19(16)30-3)20(27)23-10-18-24-25-21(31-18)32-11-15(26)12-4-6-14(22)7-5-12/h4-9H,10-11H2,1-3H3,(H,23,27)
InChIKeyLEVIREFORWKNAG-UHFFFAOYSA-N
MW477.93 g/mol
LogP3.65
Rot. Bonds10

About N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 4533271) has the molecular formula C21H20ClN3O6S and a molecular weight of 477.93 g/mol. Its IUPAC name is N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID4533271
Molecular FormulaC21H20ClN3O6S
Molecular Weight477.93 g/mol
Exact Mass477.08
IUPAC NameN-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C21H20ClN3O6S/c1-28-16-8-13(9-17(29-2)19(16)30-3)20(27)23-10-18-24-25-21(31-18)32-11-15(26)12-4-6-14(22)7-5-12/h4-9H,10-11H2,1-3H3,(H,23,27)
InChIKeyLEVIREFORWKNAG-UHFFFAOYSA-N
XLogP3.65
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (CID 4533271) is N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCc2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc(OC)c1OC.
What is the InChIKey of N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is LEVIREFORWKNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6S/c1-28-16-8-13(9-17(29-2)19(16)30-3)20(27)23-10-18-24-25-21(31-18)32-11-15(26)12-4-6-14(22)7-5-12/h4-9H,10-11H2,1-3H3,(H,23,27).
What are the key properties of N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 477.93 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4533271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).