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

C20H20N2S — CID 101334200

IUPAC4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole
SMILESCc1csc([C@@H]2[C@H](c3ccccc3)N2[C@@H](C)c2ccccc2)n1
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
InChIKeyMZYPKHAZUZGWIE-ULBBIQHKSA-N
MW320.46 g/mol
LogP5.31
Rot. Bonds4

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

4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole (PubChem CID 101334200) has the molecular formula C20H20N2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole
PubChem CID101334200
Molecular FormulaC20H20N2S
Molecular Weight320.46 g/mol
Exact Mass320.13
IUPAC Name4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole
SMILESCc1csc([C@@H]2[C@H](c3ccccc3)N2[C@@H](C)c2ccccc2)n1
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
InChIKeyMZYPKHAZUZGWIE-ULBBIQHKSA-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 ≤ 500320.46
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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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 4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole (CID 101334200) is 4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole is Cc1csc([C@@H]2[C@H](c3ccccc3)N2[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole?
The InChIKey is MZYPKHAZUZGWIE-ULBBIQHKSA-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.
What are the key properties of 4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole?
4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole has a molecular weight of 320.46 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 4-methyl-2-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]-1,3-thiazole is sourced from PubChem (CID 101334200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).