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

C22H24N4O5S — CID 3237014

IUPACN-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1OC
InChIInChI=1S/C22H24N4O5S/c1-13-7-14(2)9-16(8-13)24-19(27)12-32-22-26-25-20(31-22)11-23-21(28)15-5-6-17(29-3)18(10-15)30-4/h5-10H,11-12H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyYUXYBFFXUKLELQ-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.36
Rot. Bonds9

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

N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 3237014) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide
PubChem CID3237014
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1OC
InChIInChI=1S/C22H24N4O5S/c1-13-7-14(2)9-16(8-13)24-19(27)12-32-22-26-25-20(31-22)11-23-21(28)15-5-6-17(29-3)18(10-15)30-4/h5-10H,11-12H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyYUXYBFFXUKLELQ-UHFFFAOYSA-N
XLogP3.36
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide (CID 3237014) is N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1OC.
What is the InChIKey of N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is YUXYBFFXUKLELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-13-7-14(2)9-16(8-13)24-19(27)12-32-22-26-25-20(31-22)11-23-21(28)15-5-6-17(29-3)18(10-15)30-4/h5-10H,11-12H2,1-4H3,(H,23,28)(H,24,27).
What are the key properties of N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide?
N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 456.52 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3237014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).