3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one

C17H22N2OS — CID 116563946

IUPAC3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one
SMILESCC(C)(C)c1csc(CC(=O)C(C)(N)c2ccccc2)n1
InChIInChI=1S/C17H22N2OS/c1-16(2,3)13-11-21-15(19-13)10-14(20)17(4,18)12-8-6-5-7-9-12/h5-9,11H,10,18H2,1-4H3
InChIKeyIRNVBDNHRXZEHE-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.43
Rot. Bonds4

About 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one

3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one (PubChem CID 116563946) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one
PubChem CID116563946
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one
SMILESCC(C)(C)c1csc(CC(=O)C(C)(N)c2ccccc2)n1
InChIInChI=1S/C17H22N2OS/c1-16(2,3)13-11-21-15(19-13)10-14(20)17(4,18)12-8-6-5-7-9-12/h5-9,11H,10,18H2,1-4H3
InChIKeyIRNVBDNHRXZEHE-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylbutan-2-one
CID 58198639
4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
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)-4,4-dimethylpentan-2-one
CID 79820417
1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]ethanone
CID 79816848
1-(1-benzothiophen-3-yl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
CID 115787084
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-ethylpentan-2-one
CID 115786943
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
CID 79820340
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-methyl-2-pyridinyl)ethanone
CID 79820339
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 68553109

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one?
The IUPAC name of 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one (CID 116563946) is 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one.
What is the SMILES notation for 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one?
The canonical SMILES for 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one is CC(C)(C)c1csc(CC(=O)C(C)(N)c2ccccc2)n1.
What is the InChIKey of 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one?
The InChIKey is IRNVBDNHRXZEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-16(2,3)13-11-21-15(19-13)10-14(20)17(4,18)12-8-6-5-7-9-12/h5-9,11H,10,18H2,1-4H3.
What are the key properties of 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one?
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one has a molecular weight of 302.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylbutan-2-one is sourced from PubChem (CID 116563946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).