2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide

C16H22N4O2S — CID 119885857

IUPAC2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CCCOc1cccc(NC(=O)c2csc(CN)n2)c1
InChIInChI=1S/C16H22N4O2S/c1-20(2)7-4-8-22-13-6-3-5-12(9-13)18-16(21)14-11-23-15(10-17)19-14/h3,5-6,9,11H,4,7-8,10,17H2,1-2H3,(H,18,21)
InChIKeyHOHXVFROFTZBTH-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.18
Rot. Bonds8

About 2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 119885857) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID119885857
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CCCOc1cccc(NC(=O)c2csc(CN)n2)c1
InChIInChI=1S/C16H22N4O2S/c1-20(2)7-4-8-22-13-6-3-5-12(9-13)18-16(21)14-11-23-15(10-17)19-14/h3,5-6,9,11H,4,7-8,10,17H2,1-2H3,(H,18,21)
InChIKeyHOHXVFROFTZBTH-UHFFFAOYSA-N
XLogP2.18
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-(3-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 66378221
2-(aminomethyl)-N-[3-(2-methylpropoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 66377258
2-(aminomethyl)-N-[3-(2-methylpropoxy)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119714907
2-(aminomethyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119844245
2-(2-aminoethyl)-N-[3-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622391
2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 119739739
N-[3-[3-(dimethylamino)propoxy]phenyl]acetamide
CID 71811695
2-(aminomethyl)-N-(3-cyclopentyloxyphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119714966
2-(aminomethyl)-N-(3,4-dipropoxyphenyl)-1,3-thiazole-4-carboxamide
CID 119679447
2-(1-aminoethyl)-N-(3-propoxyphenyl)-1,3-thiazole-4-carboxamide
CID 66390218
2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 119739426
2-(aminomethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 119713421

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide (CID 119885857) is 2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide is CN(C)CCCOc1cccc(NC(=O)c2csc(CN)n2)c1.
What is the InChIKey of 2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HOHXVFROFTZBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-20(2)7-4-8-22-13-6-3-5-12(9-13)18-16(21)14-11-23-15(10-17)19-14/h3,5-6,9,11H,4,7-8,10,17H2,1-2H3,(H,18,21).
What are the key properties of 2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 334.45 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119885857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).