2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide

C20H18ClFN4O5S — CID 4605771

IUPAC2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(OC)c1
InChIInChI=1S/C20H18ClFN4O5S/c1-29-11-6-7-14(15(8-11)30-2)24-16(27)10-32-20-26-25-17(31-20)9-23-19(28)18-12(21)4-3-5-13(18)22/h3-8H,9-10H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyYCDNLWRRRZBJNL-UHFFFAOYSA-N
MW480.91 g/mol
LogP3.54
Rot. Bonds9

About 2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide

2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide (PubChem CID 4605771) has the molecular formula C20H18ClFN4O5S and a molecular weight of 480.91 g/mol. Its IUPAC name is 2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
PubChem CID4605771
Molecular FormulaC20H18ClFN4O5S
Molecular Weight480.91 g/mol
Exact Mass480.07
IUPAC Name2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(OC)c1
InChIInChI=1S/C20H18ClFN4O5S/c1-29-11-6-7-14(15(8-11)30-2)24-16(27)10-32-20-26-25-17(31-20)9-23-19(28)18-12(21)4-3-5-13(18)22/h3-8H,9-10H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyYCDNLWRRRZBJNL-UHFFFAOYSA-N
XLogP3.54
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide with MolForge

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Related Compounds

2-chloro-N-[[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
CID 3248022
N-(2,4-dimethoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3941969
2,6-difluoro-N-[[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205306
N-(2,4-dimethoxyphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4041118
N-[[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
CID 3239607
N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
CID 4576890
N-(2,4-dimethoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2707033
3,4,5-trimethoxy-N-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 4220668
N-(2-chloro-4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800889
N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
CID 18562132
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 102629880
2-chloro-6-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 110318346

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide (CID 4605771) is 2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide is COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(OC)c1.
What is the InChIKey of 2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?
The InChIKey is YCDNLWRRRZBJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O5S/c1-29-11-6-7-14(15(8-11)30-2)24-16(27)10-32-20-26-25-17(31-20)9-23-19(28)18-12(21)4-3-5-13(18)22/h3-8H,9-10H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?
2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide has a molecular weight of 480.91 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide is sourced from PubChem (CID 4605771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).