N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide

C21H22FN3OS — CID 154839293

IUPACN-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
SMILESCN(C)CCc1ccc(CNC(=O)c2cnc(-c3ccccc3F)s2)cc1
InChIInChI=1S/C21H22FN3OS/c1-25(2)12-11-15-7-9-16(10-8-15)13-23-20(26)19-14-24-21(27-19)17-5-3-4-6-18(17)22/h3-10,14H,11-13H2,1-2H3,(H,23,26)
InChIKeyNJZKUXOHEUUWTG-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.98
Rot. Bonds7

About N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide

N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 154839293) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
PubChem CID154839293
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC NameN-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
SMILESCN(C)CCc1ccc(CNC(=O)c2cnc(-c3ccccc3F)s2)cc1
InChIInChI=1S/C21H22FN3OS/c1-25(2)12-11-15-7-9-16(10-8-15)13-23-20(26)19-14-24-21(27-19)17-5-3-4-6-18(17)22/h3-10,14H,11-13H2,1-2H3,(H,23,26)
InChIKeyNJZKUXOHEUUWTG-UHFFFAOYSA-N
XLogP3.98
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide (CID 154839293) is N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide is CN(C)CCc1ccc(CNC(=O)c2cnc(-c3ccccc3F)s2)cc1.
What is the InChIKey of N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is NJZKUXOHEUUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-25(2)12-11-15-7-9-16(10-8-15)13-23-20(26)19-14-24-21(27-19)17-5-3-4-6-18(17)22/h3-10,14H,11-13H2,1-2H3,(H,23,26).
What are the key properties of N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?
N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 154839293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).