2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide

C17H23N3OS — CID 120620358

IUPAC2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2csc(CCN)n2)cc1
InChIInChI=1S/C17H23N3OS/c1-17(2,3)13-6-4-12(5-7-13)10-19-16(21)14-11-22-15(20-14)8-9-18/h4-7,11H,8-10,18H2,1-3H3,(H,19,21)
InChIKeyMWLXLOAVTZMLJG-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.87
Rot. Bonds5

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

2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 120620358) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID120620358
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2csc(CCN)n2)cc1
InChIInChI=1S/C17H23N3OS/c1-17(2,3)13-6-4-12(5-7-13)10-19-16(21)14-11-22-15(20-14)8-9-18/h4-7,11H,8-10,18H2,1-3H3,(H,19,21)
InChIKeyMWLXLOAVTZMLJG-UHFFFAOYSA-N
XLogP2.87
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120620357
2-(2-aminoethyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120639332
2-(2-aminoethyl)-N-[[4-(butylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623733
2-(2-aminoethyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120646535
2-(2-aminoethyl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 66389365
2-(2-aminoethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120619699
2-(2-aminoethyl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120626099
2-(2-aminoethyl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120641621
2-(2-aminoethyl)-N-tert-butyl-1,3-thiazole-4-carboxamide
CID 66374176
N,2-bis(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 66389522
2-(2-aminoethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120618851
2-(2-aminoethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120633662

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 120620358) is 2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide is CC(C)(C)c1ccc(CNC(=O)c2csc(CCN)n2)cc1.
What is the InChIKey of 2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MWLXLOAVTZMLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-17(2,3)13-6-4-12(5-7-13)10-19-16(21)14-11-22-15(20-14)8-9-18/h4-7,11H,8-10,18H2,1-3H3,(H,19,21).
What are the key properties of 2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 120620358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).