N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H22N4O6S — CID 122362929

IUPACN-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3ccc(/C(C)=N\O)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C21H22N4O6S/c1-12(25-27)13-5-7-15(8-6-13)22-18(26)11-32-21-24-23-20(31-21)14-9-16(28-2)19(30-4)17(10-14)29-3/h5-10,27H,11H2,1-4H3,(H,22,26)/b25-12-
InChIKeyGMXWOUNDNOVLJX-ROTLSHHCSA-N
MW458.50 g/mol
LogP3.69
Rot. Bonds9

About N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 122362929) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID122362929
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC NameN-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3ccc(/C(C)=N\O)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C21H22N4O6S/c1-12(25-27)13-5-7-15(8-6-13)22-18(26)11-32-21-24-23-20(31-21)14-9-16(28-2)19(30-4)17(10-14)29-3/h5-10,27H,11H2,1-4H3,(H,22,26)/b25-12-
InChIKeyGMXWOUNDNOVLJX-ROTLSHHCSA-N
XLogP3.69
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-{[5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamido)benzoic acid
CID 2392265
N-{4-[(1Z)-1-(hydroxyimino)ethyl]phenyl}-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide (8c)
CID 122362928
2-((5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155755
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 2155812
4-[[2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 2707016
2-{[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-phenylacetamide
CID 3407446
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)acetamide
CID 4444634
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 2092783
N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2487566
N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3568561
2-((5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(indolin-1-yl)ethanone
CID 1164118
N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
CID 3986405

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 122362929) is N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1cc(-c2nnc(SCC(=O)Nc3ccc(/C(C)=N\O)cc3)o2)cc(OC)c1OC.
What is the InChIKey of N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GMXWOUNDNOVLJX-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-12(25-27)13-5-7-15(8-6-13)22-18(26)11-32-21-24-23-20(31-21)14-9-16(28-2)19(30-4)17(10-14)29-3/h5-10,27H,11H2,1-4H3,(H,22,26)/b25-12-.
What are the key properties of N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 458.50 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 122362929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).