2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide

C16H21N3O2S — CID 119739426

IUPAC2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2csc(CN)n2)c(C)c1
InChIInChI=1S/C16H21N3O2S/c1-3-4-7-21-12-5-6-13(11(2)8-12)19-16(20)14-10-22-15(9-17)18-14/h5-6,8,10H,3-4,7,9,17H2,1-2H3,(H,19,20)
InChIKeyIJHJAFBAFMECTQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.34
Rot. Bonds7

About 2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 119739426) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID119739426
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2csc(CN)n2)c(C)c1
InChIInChI=1S/C16H21N3O2S/c1-3-4-7-21-12-5-6-13(11(2)8-12)19-16(20)14-10-22-15(9-17)18-14/h5-6,8,10H,3-4,7,9,17H2,1-2H3,(H,19,20)
InChIKeyIJHJAFBAFMECTQ-UHFFFAOYSA-N
XLogP3.34
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-(4-ethoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119739998
2-(2-aminoethyl)-N-(2-methyl-4-propoxyphenyl)-1,3-thiazole-4-carboxamide
CID 120624354
2-(aminomethyl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,3-thiazole-4-carboxamide
CID 119726889
2-(aminomethyl)-N-(2-ethoxy-5-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 119774063
2-(aminomethyl)-N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119760388
2-(aminomethyl)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119759911
2-(aminomethyl)-N-(3-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 66378221
2-(aminomethyl)-N-[3-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 119885857
N-(5-acetamido-2-methylphenyl)-2-(aminomethyl)-1,3-thiazole-4-carboxamide
CID 66376845
3-amino-N-(4-butoxy-2-methylphenyl)propanamide
CID 39353448
2-(aminomethyl)-N-(3,4-dipropoxyphenyl)-1,3-thiazole-4-carboxamide
CID 119679447
2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide
CID 113265997

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide (CID 119739426) is 2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide is CCCCOc1ccc(NC(=O)c2csc(CN)n2)c(C)c1.
What is the InChIKey of 2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is IJHJAFBAFMECTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-4-7-21-12-5-6-13(11(2)8-12)19-16(20)14-10-22-15(9-17)18-14/h5-6,8,10H,3-4,7,9,17H2,1-2H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(4-butoxy-2-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119739426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).