2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide

C15H18ClN3O2S — CID 119739739

IUPAC2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(CCCOc1cccc(Cl)c1)C(=O)c1csc(CN)n1
InChIInChI=1S/C15H18ClN3O2S/c1-19(15(20)13-10-22-14(9-17)18-13)6-3-7-21-12-5-2-4-11(16)8-12/h2,4-5,8,10H,3,6-7,9,17H2,1H3
InChIKeyDGJRKOKWTVCWMV-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.80
Rot. Bonds7

About 2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 119739739) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID119739739
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(CCCOc1cccc(Cl)c1)C(=O)c1csc(CN)n1
InChIInChI=1S/C15H18ClN3O2S/c1-19(15(20)13-10-22-14(9-17)18-13)6-3-7-21-12-5-2-4-11(16)8-12/h2,4-5,8,10H,3,6-7,9,17H2,1H3
InChIKeyDGJRKOKWTVCWMV-UHFFFAOYSA-N
XLogP2.80
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.80
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-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66377068
2-[(4-chlorophenoxy)methyl]-N-methyl-N-(3-phenoxypropyl)-1,3-thiazole-4-carboxamide
CID 55654397
2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 119885857
3-amino-N-[3-(3-chlorophenoxy)propyl]-N-methylpropanamide;hydrochloride
CID 119298305
2-(aminomethyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 66376486
methyl 4-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-methylamino]butanoate
CID 66377077
2-(2-aminoethyl)-N-[3-(4-fluorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623568
3-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methylthiophene-2-carboxamide
CID 61138440
2-[(3-chlorophenoxy)methyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 24712426
2-(2-aminoethyl)-N-[2-(3-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623809
5-amino-N-[3-(3-chlorophenoxy)propyl]-N,2-dimethylbenzamide
CID 120624386
1-[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 82304946

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 119739739) is 2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide is CN(CCCOc1cccc(Cl)c1)C(=O)c1csc(CN)n1.
What is the InChIKey of 2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is DGJRKOKWTVCWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-19(15(20)13-10-22-14(9-17)18-13)6-3-7-21-12-5-2-4-11(16)8-12/h2,4-5,8,10H,3,6-7,9,17H2,1H3.
What are the key properties of 2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 339.85 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119739739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).