2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride

C16H21ClFN3O2S — CID 120623568

IUPAC2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCN(CCCOc1ccc(F)cc1)C(=O)c1csc(CCN)n1.Cl
InChIInChI=1S/C16H20FN3O2S.ClH/c1-20(16(21)14-11-23-15(19-14)7-8-18)9-2-10-22-13-5-3-12(17)4-6-13;/h3-6,11H,2,7-10,18H2,1H3;1H
InChIKeyQQKVETBQYVWDJB-UHFFFAOYSA-N
MW373.88 g/mol
LogP2.75
Rot. Bonds8

About 2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride

2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 120623568) has the molecular formula C16H21ClFN3O2S and a molecular weight of 373.88 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID120623568
Molecular FormulaC16H21ClFN3O2S
Molecular Weight373.88 g/mol
Exact Mass373.10
IUPAC Name2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCN(CCCOc1ccc(F)cc1)C(=O)c1csc(CCN)n1.Cl
InChIInChI=1S/C16H20FN3O2S.ClH/c1-20(16(21)14-11-23-15(19-14)7-8-18)9-2-10-22-13-5-3-12(17)4-6-13;/h3-6,11H,2,7-10,18H2,1H3;1H
InChIKeyQQKVETBQYVWDJB-UHFFFAOYSA-N
XLogP2.75
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethyl)-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120626193
2-(2-aminoethyl)-N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 120618211
2-(2-aminoethyl)-N-(2-ethoxyethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 81059550
2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide
CID 55654397
2-(2-aminoethyl)-N-[2-(2-chlorophenoxy)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 120618974
2-(2-aminoethyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120641621
2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 119739739
2-(2-aminoethyl)-N-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618811
2-(2-aminoethyl)-N-[(2-fluorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66388082
2-(2-aminoethyl)-N-methyl-N-[2-(N-methylanilino)ethyl]-1,3-thiazole-4-carboxamide
CID 120646541
2-(2-aminoethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120646179
2-(2-aminoethyl)-N-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 120618812

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride (CID 120623568) is 2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride is CN(CCCOc1ccc(F)cc1)C(=O)c1csc(CCN)n1.Cl.
What is the InChIKey of 2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is QQKVETBQYVWDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S.ClH/c1-20(16(21)14-11-23-15(19-14)7-8-18)9-2-10-22-13-5-3-12(17)4-6-13;/h3-6,11H,2,7-10,18H2,1H3;1H.
What are the key properties of 2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride?
2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 373.88 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120623568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).