1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone

C17H22N2OS — CID 116585793

IUPAC1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone
SMILESCC(N)c1nc(C(=O)Cc2ccc(C(C)(C)C)cc2)cs1
InChIInChI=1S/C17H22N2OS/c1-11(18)16-19-14(10-21-16)15(20)9-12-5-7-13(8-6-12)17(2,3)4/h5-8,10-11H,9,18H2,1-4H3
InChIKeyYACPDKDIYWTOBM-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.89
Rot. Bonds4

About 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone

1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone (PubChem CID 116585793) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone
PubChem CID116585793
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone
SMILESCC(N)c1nc(C(=O)Cc2ccc(C(C)(C)C)cc2)cs1
InChIInChI=1S/C17H22N2OS/c1-11(18)16-19-14(10-21-16)15(20)9-12-5-7-13(8-6-12)17(2,3)4/h5-8,10-11H,9,18H2,1-4H3
InChIKeyYACPDKDIYWTOBM-UHFFFAOYSA-N
XLogP3.89
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3-fluorophenyl)ethanone
CID 116585635
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116585639
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 116585658
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone
CID 116585831
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-3-phenylpropan-1-one
CID 116585753
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-amino-3-pyridinyl)ethanone
CID 116585729
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one
CID 116585789
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116585868
2-[(2-methylpropan-2-yl)oxy]ethyl 2-(1-aminoethyl)-1,3-thiazole-4-carboxylate
CID 112588091
2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-phenylmethanone
CID 116585747
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116585874

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone?
The IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone (CID 116585793) is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone is CC(N)c1nc(C(=O)Cc2ccc(C(C)(C)C)cc2)cs1.
What is the InChIKey of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone?
The InChIKey is YACPDKDIYWTOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-11(18)16-19-14(10-21-16)15(20)9-12-5-7-13(8-6-12)17(2,3)4/h5-8,10-11H,9,18H2,1-4H3.
What are the key properties of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone?
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone has a molecular weight of 302.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 116585793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).