2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide

C16H21N3O2S — CID 120637306

IUPAC2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCCOc1cc(C)ccc1CNC(=O)c1csc(CCN)n1
InChIInChI=1S/C16H21N3O2S/c1-3-21-14-8-11(2)4-5-12(14)9-18-16(20)13-10-22-15(19-13)6-7-17/h4-5,8,10H,3,6-7,9,17H2,1-2H3,(H,18,20)
InChIKeyDOAZAXRFXSQDQV-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.28
Rot. Bonds7

About 2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 120637306) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID120637306
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCCOc1cc(C)ccc1CNC(=O)c1csc(CCN)n1
InChIInChI=1S/C16H21N3O2S/c1-3-21-14-8-11(2)4-5-12(14)9-18-16(20)13-10-22-15(19-13)6-7-17/h4-5,8,10H,3,6-7,9,17H2,1-2H3,(H,18,20)
InChIKeyDOAZAXRFXSQDQV-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-N-[(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66372645
2-(2-aminoethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120638211
2-(2-aminoethyl)-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621442
2-(2-aminoethyl)-N-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 120619873
2-(2-aminoethyl)-N-(2-ethoxyphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616687
2-(2-aminoethyl)-N-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 120620520
2-(2-aminoethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120633662
2-(2-aminoethyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624690
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2-methoxy-5-methylphenyl)methanone
CID 116585581
2-(2-aminoethyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120620229
2-(2-aminoethyl)-N-[[2-(diethylaminomethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120640468
N,2-bis(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 66389522

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 120637306) is 2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide is CCOc1cc(C)ccc1CNC(=O)c1csc(CCN)n1.
What is the InChIKey of 2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DOAZAXRFXSQDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-21-14-8-11(2)4-5-12(14)9-18-16(20)13-10-22-15(19-13)6-7-17/h4-5,8,10H,3,6-7,9,17H2,1-2H3,(H,18,20).
What are the key properties of 2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[(2-ethoxy-4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 120637306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).