2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole

C20H20N2S — CID 134836400

IUPAC2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole
SMILES[2H][C@@]1(c2nc(C)cs2)[C@H](c2ccccc2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C20H20N2S/c1-14-13-23-20(21-14)19-18(17-11-7-4-8-12-17)22(19)15(2)16-9-5-3-6-10-16/h3-13,15,18-19H,1-2H3/t15-,18-,19-,22?/m0/s1/i19D
InChIKeyMZYPKHAZUZGWIE-SQZTWQLVSA-N
MW321.47 g/mol
LogP5.31
Rot. Bonds4

About 2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole

2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole (PubChem CID 134836400) has the molecular formula C20H20N2S and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole
PubChem CID134836400
Molecular FormulaC20H20N2S
Molecular Weight321.47 g/mol
Exact Mass321.14
IUPAC Name2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole
SMILES[2H][C@@]1(c2nc(C)cs2)[C@H](c2ccccc2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C20H20N2S/c1-14-13-23-20(21-14)19-18(17-11-7-4-8-12-17)22(19)15(2)16-9-5-3-6-10-16/h3-13,15,18-19H,1-2H3/t15-,18-,19-,22?/m0/s1/i19D
InChIKeyMZYPKHAZUZGWIE-SQZTWQLVSA-N
XLogP5.31
TPSA15.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-(2-phenyl-thiazol-4-ylmethyl)-piperazine
CID 12050196
(2-Phenyl-1,3-thiazol-4-yl)methanamine
CID 736526
1-[(4-Phenyl-1,3-thiazol-2-yl)methyl]piperidine
CID 236968
1-Phenyl-4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine
CID 6937303
(1-Benzyl-piperidin-4-yl)-(2-phenyl-thiazol-4-ylmethyl)-amine
CID 12050200
((S)-1-Benzyl-pyrrolidin-3-ylmethyl)-(2-phenyl-thiazol-4-ylmethyl)-amine
CID 44304652
N,N-dimethyl-2-(4-phenylthiazol-2-ylthio)ethanamine
CID 44374299
4-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-2-propyl-1,3-thiazole
CID 95338888
4-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole
CID 95339542
2,3-Dimethyl-4-phenyl-1,3-thiazol-3-ium
CID 2308818
N'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
CID 135313717
4-(4-Biphenylyl)-2-methylthiazole
CID 90635

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole (CID 134836400) is 2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole is [2H][C@@]1(c2nc(C)cs2)[C@H](c2ccccc2)N1[C@@H](C)c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole?
The InChIKey is MZYPKHAZUZGWIE-SQZTWQLVSA-N. The full InChI is InChI=1S/C20H20N2S/c1-14-13-23-20(21-14)19-18(17-11-7-4-8-12-17)22(19)15(2)16-9-5-3-6-10-16/h3-13,15,18-19H,1-2H3/t15-,18-,19-,22?/m0/s1/i19D.
What are the key properties of 2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole?
2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole has a molecular weight of 321.47 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-deuterio-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 134836400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).