4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide

C23H27ClFN5O2 — CID 143081310

IUPAC4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide
SMILESCCN(CCCN(C)C)c1ccc(-c2noc(CNC(=O)c3ccc(Cl)c(F)c3)n2)cc1
InChIInChI=1S/C23H27ClFN5O2/c1-4-30(13-5-12-29(2)3)18-9-6-16(7-10-18)22-27-21(32-28-22)15-26-23(31)17-8-11-19(24)20(25)14-17/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,26,31)
InChIKeyXPMXAGVXTBBJCO-UHFFFAOYSA-N
MW459.95 g/mol
LogP4.24
Rot. Bonds10

About 4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide

4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide (PubChem CID 143081310) has the molecular formula C23H27ClFN5O2 and a molecular weight of 459.95 g/mol. Its IUPAC name is 4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide
PubChem CID143081310
Molecular FormulaC23H27ClFN5O2
Molecular Weight459.95 g/mol
Exact Mass459.18
IUPAC Name4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide
SMILESCCN(CCCN(C)C)c1ccc(-c2noc(CNC(=O)c3ccc(Cl)c(F)c3)n2)cc1
InChIInChI=1S/C23H27ClFN5O2/c1-4-30(13-5-12-29(2)3)18-9-6-16(7-10-18)22-27-21(32-28-22)15-26-23(31)17-8-11-19(24)20(25)14-17/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,26,31)
InChIKeyXPMXAGVXTBBJCO-UHFFFAOYSA-N
XLogP4.24
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide?
The IUPAC name of 4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide (CID 143081310) is 4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide is CCN(CCCN(C)C)c1ccc(-c2noc(CNC(=O)c3ccc(Cl)c(F)c3)n2)cc1.
What is the InChIKey of 4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide?
The InChIKey is XPMXAGVXTBBJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O2/c1-4-30(13-5-12-29(2)3)18-9-6-16(7-10-18)22-27-21(32-28-22)15-26-23(31)17-8-11-19(24)20(25)14-17/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,26,31).
What are the key properties of 4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide?
4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide has a molecular weight of 459.95 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-[4-[3-(dimethylamino)propyl-ethylamino]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 143081310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).