2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride

C17H24ClN3O3S — CID 119786408

IUPAC2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCCOc1cc(CCCNC(=O)c2csc(CN)n2)ccc1OC.Cl
InChIInChI=1S/C17H23N3O3S.ClH/c1-3-23-15-9-12(6-7-14(15)22-2)5-4-8-19-17(21)13-11-24-16(10-18)20-13;/h6-7,9,11H,3-5,8,10,18H2,1-2H3,(H,19,21);1H
InChIKeyBMLBJWYRNBTLPB-UHFFFAOYSA-N
MW385.92 g/mol
LogP2.79
Rot. Bonds9

About 2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119786408) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119786408
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC Name2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCCOc1cc(CCCNC(=O)c2csc(CN)n2)ccc1OC.Cl
InChIInChI=1S/C17H23N3O3S.ClH/c1-3-23-15-9-12(6-7-14(15)22-2)5-4-8-19-17(21)13-11-24-16(10-18)20-13;/h6-7,9,11H,3-5,8,10,18H2,1-2H3,(H,19,21);1H
InChIKeyBMLBJWYRNBTLPB-UHFFFAOYSA-N
XLogP2.79
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 52.79
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-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 120626306
2-(aminomethyl)-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119774846
2-(aminomethyl)-N-[(3-methoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 119747520
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 111574681
2-(aminomethyl)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119675579
2-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119777161
5-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylbenzamide;hydrochloride
CID 120633106
2-(2-aminoethyl)-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621442
2-(aminomethyl)-N-(2-ethoxy-5-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 119774063
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3666683
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 119786408) is 2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride is CCOc1cc(CCCNC(=O)c2csc(CN)n2)ccc1OC.Cl.
What is the InChIKey of 2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is BMLBJWYRNBTLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S.ClH/c1-3-23-15-9-12(6-7-14(15)22-2)5-4-8-19-17(21)13-11-24-16(10-18)20-13;/h6-7,9,11H,3-5,8,10,18H2,1-2H3,(H,19,21);1H.
What are the key properties of 2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 385.92 g/mol, XLogP of 2.79, 9 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-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119786408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).