N-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide

C20H20FN3OS — CID 47073687

IUPACN-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide
SMILESCCc1nc(CNCc2cccc(NC(=O)c3cccc(F)c3)c2)cs1
InChIInChI=1S/C20H20FN3OS/c1-2-19-23-18(13-26-19)12-22-11-14-5-3-8-17(9-14)24-20(25)15-6-4-7-16(21)10-15/h3-10,13,22H,2,11-12H2,1H3,(H,24,25)
InChIKeyWKNUVZLNEDJAGA-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.39
Rot. Bonds7

About N-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide

N-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide (PubChem CID 47073687) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide
PubChem CID47073687
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC NameN-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide
SMILESCCc1nc(CNCc2cccc(NC(=O)c3cccc(F)c3)c2)cs1
InChIInChI=1S/C20H20FN3OS/c1-2-19-23-18(13-26-19)12-22-11-14-5-3-8-17(9-14)24-20(25)15-6-4-7-16(21)10-15/h3-10,13,22H,2,11-12H2,1H3,(H,24,25)
InChIKeyWKNUVZLNEDJAGA-UHFFFAOYSA-N
XLogP4.39
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide (CID 47073687) is N-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide is CCc1nc(CNCc2cccc(NC(=O)c3cccc(F)c3)c2)cs1.
What is the InChIKey of N-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide?
The InChIKey is WKNUVZLNEDJAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS/c1-2-19-23-18(13-26-19)12-22-11-14-5-3-8-17(9-14)24-20(25)15-6-4-7-16(21)10-15/h3-10,13,22H,2,11-12H2,1H3,(H,24,25).
What are the key properties of N-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide?
N-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide has a molecular weight of 369.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 47073687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).