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

C17H22N2OS — CID 116577689

IUPAC1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
SMILESCC(C)(C)c1csc(CC(=O)c2ccc(CCN)cc2)n1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)15-11-21-16(19-15)10-14(20)13-6-4-12(5-7-13)8-9-18/h4-7,11H,8-10,18H2,1-3H3
InChIKeyHSCPNOJFSFAKPF-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.37
Rot. Bonds5

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

1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone (PubChem CID 116577689) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
PubChem CID116577689
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
SMILESCC(C)(C)c1csc(CC(=O)c2ccc(CCN)cc2)n1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)15-11-21-16(19-15)10-14(20)13-6-4-12(5-7-13)8-9-18/h4-7,11H,8-10,18H2,1-3H3
InChIKeyHSCPNOJFSFAKPF-UHFFFAOYSA-N
XLogP3.37
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one
CID 149310897
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106848025
4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 115787104
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,5-difluorophenyl)ethanone
CID 79820414
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2,5-difluorophenyl)ethanone
CID 79820179
1-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenylpentan-2-one
CID 105118402
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one
CID 115786943
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methyl-2-pyridinyl)ethanone
CID 79820339
1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one
CID 79820417
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one
CID 116563946

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone (CID 116577689) is 1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone is CC(C)(C)c1csc(CC(=O)c2ccc(CCN)cc2)n1.
What is the InChIKey of 1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is HSCPNOJFSFAKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-17(2,3)15-11-21-16(19-15)10-14(20)13-6-4-12(5-7-13)8-9-18/h4-7,11H,8-10,18H2,1-3H3.
What are the key properties of 1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone?
1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 302.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 116577689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).