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

C17H17N3OS — CID 139929672

IUPAC2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one
SMILESCCC(Cn1ccnc1)C(=O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H17N3OS/c1-2-13(10-20-9-8-18-12-20)16(21)17-19-15(11-22-17)14-6-4-3-5-7-14/h3-9,11-13H,2,10H2,1H3
InChIKeyVQWHYRFSFILQEN-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.92
Rot. Bonds6

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

2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 139929672) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID139929672
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one
SMILESCCC(Cn1ccnc1)C(=O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H17N3OS/c1-2-13(10-20-9-8-18-12-20)16(21)17-19-15(11-22-17)14-6-4-3-5-7-14/h3-9,11-13H,2,10H2,1H3
InChIKeyVQWHYRFSFILQEN-UHFFFAOYSA-N
XLogP3.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-3-imidazol-1-ylpropanoic acid
CID 15018131
N-[(2R)-1-imidazol-1-ylpropan-2-yl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 94173055
methyl 2-benzyl-3-imidazol-1-ylpropanoate
CID 15018129
2-methyl-3-[methyl-(4-phenyl-1,3-thiazole-2-carbonyl)amino]propanoic acid
CID 122111573
potassium 4-phenyl-1,3-thiazole-2-carboxylate
CID 59635440
1-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(imidazol-1-ylmethyl)butan-1-one
CID 139921049
[2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate
CID 101092961
(2-imidazol-1-yl-1-phenylethyl) acetate
CID 3242727
N-(1-imidazol-1-ylbutan-2-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 119060884
ethane;N-(2-imidazol-1-yl-1-phenylethyl)-4-phenylbenzamide
CID 161441611
N-[(2S)-1-imidazol-1-yl-4-methylpentan-2-yl]-4-phenylbenzamide
CID 155511960
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 139929661

Frequently Asked Questions

What is the IUPAC name of 2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of 2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one (CID 139929672) is 2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for 2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for 2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one is CCC(Cn1ccnc1)C(=O)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is VQWHYRFSFILQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-13(10-20-9-8-18-12-20)16(21)17-19-15(11-22-17)14-6-4-3-5-7-14/h3-9,11-13H,2,10H2,1H3.
What are the key properties of 2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one?
2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 311.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazol-1-ylmethyl)-1-(4-phenyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 139929672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).