3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C19H24N4O6S — CID 5113304

IUPAC3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc(OC)c1OC
InChIInChI=1S/C19H24N4O6S/c1-26-13-8-12(9-14(27-2)17(13)28-3)18(25)20-10-15-21-22-19(29-15)30-11-16(24)23-6-4-5-7-23/h8-9H,4-7,10-11H2,1-3H3,(H,20,25)
InChIKeyGNQURUWXQYJUKF-UHFFFAOYSA-N
MW436.49 g/mol
LogP1.74
Rot. Bonds9

About 3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 5113304) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID5113304
Molecular FormulaC19H24N4O6S
Molecular Weight436.49 g/mol
Exact Mass436.14
IUPAC Name3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc(OC)c1OC
InChIInChI=1S/C19H24N4O6S/c1-26-13-8-12(9-14(27-2)17(13)28-3)18(25)20-10-15-21-22-19(29-15)30-11-16(24)23-6-4-5-7-23/h8-9H,4-7,10-11H2,1-3H3,(H,20,25)
InChIKeyGNQURUWXQYJUKF-UHFFFAOYSA-N
XLogP1.74
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 5054110
3,4,5-trimethoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4220668
4-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205260
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 4647985
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 4142838
N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 4601471
N-[[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 5095431
N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205201
3,4,5-trimethoxy-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 110368276
2-methyl-3-nitro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 16819505
3,4,5-trimethoxy-N-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 110318833
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 866853

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 5113304) is 3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is GNQURUWXQYJUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6S/c1-26-13-8-12(9-14(27-2)17(13)28-3)18(25)20-10-15-21-22-19(29-15)30-11-16(24)23-6-4-5-7-23/h8-9H,4-7,10-11H2,1-3H3,(H,20,25).
What are the key properties of 3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 436.49 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 5113304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).