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

C18H21N3OS — CID 11702629

IUPAC4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole
SMILESCc1csc([C@H]2N(c3ccccc3)[C@@]2(C)C2=NC(C)(C)CO2)n1
InChIInChI=1S/C18H21N3OS/c1-12-10-23-15(19-12)14-18(4,16-20-17(2,3)11-22-16)21(14)13-8-6-5-7-9-13/h5-10,14H,11H2,1-4H3/t14-,18-,21?/m1/s1
InChIKeyZAONCXQATANPOP-BOUCVHLYSA-N
MW327.45 g/mol
LogP3.98
Rot. Bonds3

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

4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole (PubChem CID 11702629) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole
PubChem CID11702629
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole
SMILESCc1csc([C@H]2N(c3ccccc3)[C@@]2(C)C2=NC(C)(C)CO2)n1
InChIInChI=1S/C18H21N3OS/c1-12-10-23-15(19-12)14-18(4,16-20-17(2,3)11-22-16)21(14)13-8-6-5-7-9-13/h5-10,14H,11H2,1-4H3/t14-,18-,21?/m1/s1
InChIKeyZAONCXQATANPOP-BOUCVHLYSA-N
XLogP3.98
TPSA37.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.98
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 4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole (CID 11702629) is 4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole is Cc1csc([C@H]2N(c3ccccc3)[C@@]2(C)C2=NC(C)(C)CO2)n1.
What is the InChIKey of 4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole?
The InChIKey is ZAONCXQATANPOP-BOUCVHLYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-12-10-23-15(19-12)14-18(4,16-20-17(2,3)11-22-16)21(14)13-8-6-5-7-9-13/h5-10,14H,11H2,1-4H3/t14-,18-,21?/m1/s1.
What are the key properties of 4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole?
4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole has a molecular weight of 327.45 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-1-phenylaziridin-2-yl]-5H-1,3-oxazole is sourced from PubChem (CID 11702629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).