4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one

C13H14N2OS — CID 116552998

IUPAC4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one
SMILESNC(CC(=O)Cc1nccs1)c1ccccc1
InChIInChI=1S/C13H14N2OS/c14-12(10-4-2-1-3-5-10)8-11(16)9-13-15-6-7-17-13/h1-7,12H,8-9,14H2
InChIKeyHRBLJKRONWHQGF-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.34
Rot. Bonds5

About 4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one

4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one (PubChem CID 116552998) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one
PubChem CID116552998
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one
SMILESNC(CC(=O)Cc1nccs1)c1ccccc1
InChIInChI=1S/C13H14N2OS/c14-12(10-4-2-1-3-5-10)8-11(16)9-13-15-6-7-17-13/h1-7,12H,8-9,14H2
InChIKeyHRBLJKRONWHQGF-UHFFFAOYSA-N
XLogP2.34
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(4-methyl-1,3-thiazol-2-yl)-4-phenylbutan-2-one
CID 116553119
3-amino-3-phenyl-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
CID 119954007
4,5,5-trimethyl-1-(1,3-thiazol-2-yl)hexan-2-one
CID 115786460
4-amino-4-phenyl-1-pyridin-3-ylbutan-2-one
CID 116553063
3-amino-3-phenyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]propanamide;dihydrochloride
CID 119953291
4-amino-1-(1-ethylimidazol-2-yl)-4-phenylbutan-2-one
CID 116552958
1-phenyl-2-(1,3-thiazol-2-yl)ethanone;hydrobromide
CID 173018716
1-(benzylamino)-3-(1,3-thiazol-2-yl)propan-2-one
CID 58516398
4-amino-1-(5-ethyl-2-pyridinyl)-4-phenylbutan-2-one
CID 116552960
1-(2-benzoylphenyl)-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541459
3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 119953404
(1R)-1-amino-4-methyl-1-phenylpentan-3-one
CID 58688874

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of 4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one (CID 116552998) is 4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for 4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for 4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one is NC(CC(=O)Cc1nccs1)c1ccccc1.
What is the InChIKey of 4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one?
The InChIKey is HRBLJKRONWHQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c14-12(10-4-2-1-3-5-10)8-11(16)9-13-15-6-7-17-13/h1-7,12H,8-9,14H2.
What are the key properties of 4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one?
4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one has a molecular weight of 246.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-phenyl-1-(1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 116552998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).