2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide

C17H23N3O3S — CID 120626306

IUPAC2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCCNC(=O)c2csc(CCN)n2)cc1OC
InChIInChI=1S/C17H23N3O3S/c1-22-14-6-5-12(10-15(14)23-2)4-3-9-19-17(21)13-11-24-16(20-13)7-8-18/h5-6,10-11H,3-4,7-9,18H2,1-2H3,(H,19,21)
InChIKeyMWORSSQDDWNJQP-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.02
Rot. Bonds9

About 2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 120626306) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
PubChem CID120626306
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCCNC(=O)c2csc(CCN)n2)cc1OC
InChIInChI=1S/C17H23N3O3S/c1-22-14-6-5-12(10-15(14)23-2)4-3-9-19-17(21)13-11-24-16(20-13)7-8-18/h5-6,10-11H,3-4,7-9,18H2,1-2H3,(H,19,21)
InChIKeyMWORSSQDDWNJQP-UHFFFAOYSA-N
XLogP2.02
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.02
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-(3-ethoxy-4-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119786408
2-(aminomethyl)-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119774846
2-(2-aminoethyl)-N-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 120619873
2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide
CID 120635005
methyl 6-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoate
CID 120617892
2-(aminomethyl)-N-[(3-methoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 119747520
N,2-bis(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 66389522
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3666683
2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621962
methyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]propanoate
CID 66390867
2-(2-aminoethyl)-N-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 120618812
2-(2-aminoethyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621811

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide (CID 120626306) is 2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide is COc1ccc(CCCNC(=O)c2csc(CCN)n2)cc1OC.
What is the InChIKey of 2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MWORSSQDDWNJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-22-14-6-5-12(10-15(14)23-2)4-3-9-19-17(21)13-11-24-16(20-13)7-8-18/h5-6,10-11H,3-4,7-9,18H2,1-2H3,(H,19,21).
What are the key properties of 2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 120626306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).