N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide

C22H23FN4O5S — CID 3237487

IUPACN-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1OC
InChIInChI=1S/C22H23FN4O5S/c1-30-17-8-7-14(11-18(17)31-2)9-10-24-19(28)13-33-22-27-26-20(32-22)12-25-21(29)15-5-3-4-6-16(15)23/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyAYSKNCMFZTYNJM-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.61
Rot. Bonds11

About N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide

N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (PubChem CID 3237487) has the molecular formula C22H23FN4O5S and a molecular weight of 474.51 g/mol. Its IUPAC name is N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
PubChem CID3237487
Molecular FormulaC22H23FN4O5S
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC NameN-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1OC
InChIInChI=1S/C22H23FN4O5S/c1-30-17-8-7-14(11-18(17)31-2)9-10-24-19(28)13-33-22-27-26-20(32-22)12-25-21(29)15-5-3-4-6-16(15)23/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyAYSKNCMFZTYNJM-UHFFFAOYSA-N
XLogP2.61
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5-trimethoxy-N-({5-[(2-oxo-2-piperidin-1-ylethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)benzamide
CID 3235759
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]acetamide
CID 645157
N-{[5-({2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}-2-chloro-6-fluorobenzamide
CID 3240723
3,4-dimethoxy-N-({5-[(2-oxo-2-piperidin-1-ylethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)benzamide
CID 3242245
N-({5-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-oxoethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)thiophene-2-carboxamide
CID 3242430
3,4-dimethoxy-N-[(5-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 3244535
3,4,5-trimethoxy-N-((5-((2-morpholino-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)benzamide
CID 4114326
3,4-dimethoxy-N-((5-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)benzamide
CID 4123696
4-methoxy-N-({5-[(2-oxo-2-piperidin-1-ylethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)benzamide
CID 4140680
4-Methoxy-N-[(5-{[2-(morpholin-4-YL)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-YL)methyl]benzamide
CID 4140777
4-Methoxy-N-[(5-{[2-(4-methylpiperidin-1-YL)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-YL)methyl]benzamide
CID 4140778
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 5308048

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (CID 3237487) is N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1OC.
What is the InChIKey of N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The InChIKey is AYSKNCMFZTYNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5S/c1-30-17-8-7-14(11-18(17)31-2)9-10-24-19(28)13-33-22-27-26-20(32-22)12-25-21(29)15-5-3-4-6-16(15)23/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide has a molecular weight of 474.51 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 3237487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).