2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole

C21H22N2OS — CID 101334197

IUPAC2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole
SMILESCOC[C@H](c1ccccc1)N1[C@H](c2nc(C)cs2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22N2OS/c1-15-14-25-21(22-15)20-19(17-11-7-4-8-12-17)23(20)18(13-24-2)16-9-5-3-6-10-16/h3-12,14,18-20H,13H2,1-2H3/t18-,19+,20+,23?/m1/s1
InChIKeyHMVSQYMJGCMFPM-DHDCEYHBSA-N
MW350.49 g/mol
LogP4.94
Rot. Bonds6

About 2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole

2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole (PubChem CID 101334197) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole
PubChem CID101334197
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole
SMILESCOC[C@H](c1ccccc1)N1[C@H](c2nc(C)cs2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22N2OS/c1-15-14-25-21(22-15)20-19(17-11-7-4-8-12-17)23(20)18(13-24-2)16-9-5-3-6-10-16/h3-12,14,18-20H,13H2,1-2H3/t18-,19+,20+,23?/m1/s1
InChIKeyHMVSQYMJGCMFPM-DHDCEYHBSA-N
XLogP4.94
TPSA25.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 97470141
N,N-dimethyl-2-[(2S)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]ethanamine
CID 26315386
1-(2-fluorophenyl)-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-N-methylethanamine
CID 72115627
2-[(2S,3S)-1-[(1R)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole
CID 12157836
4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole
CID 101334200
2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole
CID 134836400
N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
CID 25307851
4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-2-(4-fluorophenyl)morpholine
CID 47023098
(2-Fluorobenzyl)[(4-isopropyl-1,3-thiazol-2-yl)methyl](2-methoxyethyl)amine
CID 50948230
N-[(3-fluorophenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
CID 62543127
N-[(2-fluorophenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
CID 62543454
N-[(4-fluorophenyl)-(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
CID 62545087

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole (CID 101334197) is 2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole is COC[C@H](c1ccccc1)N1[C@H](c2nc(C)cs2)[C@@H]1c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole?
The InChIKey is HMVSQYMJGCMFPM-DHDCEYHBSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-15-14-25-21(22-15)20-19(17-11-7-4-8-12-17)23(20)18(13-24-2)16-9-5-3-6-10-16/h3-12,14,18-20H,13H2,1-2H3/t18-,19+,20+,23?/m1/s1.
What are the key properties of 2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole?
2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole has a molecular weight of 350.49 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-1-[(1S)-2-methoxy-1-phenylethyl]-3-phenylaziridin-2-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 101334197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).