2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole

C17H19N3OS — CID 134998696

IUPAC2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILES[2H]C1(C2=NC(C)(C)CO2)[C@H](c2nc(C)cs2)N1c1ccccc1
InChIInChI=1S/C17H19N3OS/c1-11-9-22-16(18-11)14-13(15-19-17(2,3)10-21-15)20(14)12-7-5-4-6-8-12/h4-9,13-14H,10H2,1-3H3/t13?,14-,20?/m1/s1/i13D
InChIKeyIOICUKJBENUMKE-FNOJTALISA-N
MW314.43 g/mol
LogP3.59
Rot. Bonds3

About 2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 134998696) has the molecular formula C17H19N3OS and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID134998696
Molecular FormulaC17H19N3OS
Molecular Weight314.43 g/mol
Exact Mass314.13
IUPAC Name2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILES[2H]C1(C2=NC(C)(C)CO2)[C@H](c2nc(C)cs2)N1c1ccccc1
InChIInChI=1S/C17H19N3OS/c1-11-9-22-16(18-11)14-13(15-19-17(2,3)10-21-15)20(14)12-7-5-4-6-8-12/h4-9,13-14H,10H2,1-3H3/t13?,14-,20?/m1/s1/i13D
InChIKeyIOICUKJBENUMKE-FNOJTALISA-N
XLogP3.59
TPSA37.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 134998696) is 2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is [2H]C1(C2=NC(C)(C)CO2)[C@H](c2nc(C)cs2)N1c1ccccc1.
What is the InChIKey of 2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is IOICUKJBENUMKE-FNOJTALISA-N. The full InChI is InChI=1S/C17H19N3OS/c1-11-9-22-16(18-11)14-13(15-19-17(2,3)10-21-15)20(14)12-7-5-4-6-8-12/h4-9,13-14H,10H2,1-3H3/t13?,14-,20?/m1/s1/i13D.
What are the key properties of 2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 314.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-deuterio-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 134998696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).