(3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one

C22H20N4O2S — CID 162056146

IUPAC(3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one
SMILESO=C(Cc1cc(-c2ccncc2)no1)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C22H20N4O2S/c27-22(12-19-11-20(26-28-19)17-6-8-23-9-7-17)21(10-16-4-2-1-3-5-16)24-13-18-14-29-15-25-18/h1-9,11,14-15,21,24H,10,12-13H2/t21-/m0/s1
InChIKeyYACSEUNHTSDMSJ-NRFANRHFSA-N
MW404.50 g/mol
LogP3.71
Rot. Bonds9

About (3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one

(3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one (PubChem CID 162056146) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one.

Molecular Properties

Compound Name(3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one
PubChem CID162056146
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one
SMILESO=C(Cc1cc(-c2ccncc2)no1)[C@H](Cc1ccccc1)NCc1cscn1
InChIInChI=1S/C22H20N4O2S/c27-22(12-19-11-20(26-28-19)17-6-8-23-9-7-17)21(10-16-4-2-1-3-5-16)24-13-18-14-29-15-25-18/h1-9,11,14-15,21,24H,10,12-13H2/t21-/m0/s1
InChIKeyYACSEUNHTSDMSJ-NRFANRHFSA-N
XLogP3.71
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-phenyl-N-(3-pyridin-4-yl-1,2-oxazol-5-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497464
3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497942
(2S)-3-phenyl-N-(2-pyridin-4-yl-1,3-thiazol-5-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497281
3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497547
(2S)-3-phenyl-N-(5-pyridin-4-yl-1,3-thiazol-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 87918344
(2S)-3-phenyl-N-(3-pyridin-4-yl-1,2-oxazol-5-yl)-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 72945162
N,N-dimethyl-3-[[3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylbenzamide
CID 67497676
N-methyl-1-[3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxamide
CID 67497365
N-(3-penta-1,3-dien-2-yl-1,2-oxazol-5-yl)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 91484912
3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propan-1-ol
CID 63261586
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate;(2S)-3-phenyl-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide;5-pyridin-4-yl-1H-pyrazol-3-amine
CID 159341126
2-[(2,5-dimethylphenyl)sulfonylamino]-3-phenyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 75191855

Frequently Asked Questions

What is the IUPAC name of (3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one?
The IUPAC name of (3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one (CID 162056146) is (3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one.
What is the SMILES notation for (3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one?
The canonical SMILES for (3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one is O=C(Cc1cc(-c2ccncc2)no1)[C@H](Cc1ccccc1)NCc1cscn1.
What is the InChIKey of (3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one?
The InChIKey is YACSEUNHTSDMSJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-22(12-19-11-20(26-28-19)17-6-8-23-9-7-17)21(10-16-4-2-1-3-5-16)24-13-18-14-29-15-25-18/h1-9,11,14-15,21,24H,10,12-13H2/t21-/m0/s1.
What are the key properties of (3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one?
(3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one has a molecular weight of 404.50 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-phenyl-1-(3-pyridin-4-yl-1,2-oxazol-5-yl)-3-(1,3-thiazol-4-ylmethylamino)butan-2-one is sourced from PubChem (CID 162056146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).