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

C20H18ClFN4O3S — CID 3343893

IUPAC2-chloro-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(C)c1
InChIInChI=1S/C20H18ClFN4O3S/c1-11-6-7-15(12(2)8-11)24-16(27)10-30-20-26-25-17(29-20)9-23-19(28)18-13(21)4-3-5-14(18)22/h3-8H,9-10H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyBCJKFDYRFLMZHC-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.14
Rot. Bonds7

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

2-chloro-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide (PubChem CID 3343893) has the molecular formula C20H18ClFN4O3S and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-chloro-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
PubChem CID3343893
Molecular FormulaC20H18ClFN4O3S
Molecular Weight448.91 g/mol
Exact Mass448.08
IUPAC Name2-chloro-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(C)c1
InChIInChI=1S/C20H18ClFN4O3S/c1-11-6-7-15(12(2)8-11)24-16(27)10-30-20-26-25-17(29-20)9-23-19(28)18-13(21)4-3-5-14(18)22/h3-8H,9-10H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyBCJKFDYRFLMZHC-UHFFFAOYSA-N
XLogP4.14
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide (CID 3343893) is 2-chloro-N-[[5-[2-(2,4-dimethylanilino)-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-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide is Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(C)c1.
What is the InChIKey of 2-chloro-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?
The InChIKey is BCJKFDYRFLMZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3S/c1-11-6-7-15(12(2)8-11)24-16(27)10-30-20-26-25-17(29-20)9-23-19(28)18-13(21)4-3-5-14(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-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?
2-chloro-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide has a molecular weight of 448.91 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide is sourced from PubChem (CID 3343893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).