ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C21H27N5O7S — CID 5054110

IUPACethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)CC1
InChIInChI=1S/C21H27N5O7S/c1-4-32-21(29)26-9-7-25(8-10-26)18(27)13-34-20-24-23-17(33-20)12-22-19(28)14-5-6-15(30-2)16(11-14)31-3/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,22,28)
InChIKeyZJBZXARTAWUGSH-UHFFFAOYSA-N
MW493.54 g/mol
LogP1.41
Rot. Bonds9

About ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 5054110) has the molecular formula C21H27N5O7S and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID5054110
Molecular FormulaC21H27N5O7S
Molecular Weight493.54 g/mol
Exact Mass493.16
IUPAC Nameethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)CC1
InChIInChI=1S/C21H27N5O7S/c1-4-32-21(29)26-9-7-25(8-10-26)18(27)13-34-20-24-23-17(33-20)12-22-19(28)14-5-6-15(30-2)16(11-14)31-3/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,22,28)
InChIKeyZJBZXARTAWUGSH-UHFFFAOYSA-N
XLogP1.41
TPSA136.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 5113304
3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4087582
ethyl 4-[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 3239774
4-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205260
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 3560325
N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205201
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 4647985
3,4,5-trimethoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4220668
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 4142838
ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 18192531
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,4-dimethoxybenzamide
CID 87043417
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethoxy-4-methoxybenzamide
CID 87043362

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 5054110) is ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)CC1.
What is the InChIKey of ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is ZJBZXARTAWUGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O7S/c1-4-32-21(29)26-9-7-25(8-10-26)18(27)13-34-20-24-23-17(33-20)12-22-19(28)14-5-6-15(30-2)16(11-14)31-3/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,22,28).
What are the key properties of ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 1.41, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 5054110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).