(2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane

C25H26ClFN2S — CID 92569468

IUPAC(2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane
SMILESCSc1ccc([C@H]2N(Cc3ccccc3F)CCCN2Cc2ccccc2Cl)cc1
InChIInChI=1S/C25H26ClFN2S/c1-30-22-13-11-19(12-14-22)25-28(17-20-7-2-4-9-23(20)26)15-6-16-29(25)18-21-8-3-5-10-24(21)27/h2-5,7-14,25H,6,15-18H2,1H3/t25-/m1/s1
InChIKeyGNJFRDQTGGBCTI-RUZDIDTESA-N
MW441.02 g/mol
LogP6.61
Rot. Bonds6

About (2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane

(2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane (PubChem CID 92569468) has the molecular formula C25H26ClFN2S and a molecular weight of 441.02 g/mol. Its IUPAC name is (2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane.

Molecular Properties

Compound Name(2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane
PubChem CID92569468
Molecular FormulaC25H26ClFN2S
Molecular Weight441.02 g/mol
Exact Mass440.15
IUPAC Name(2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane
SMILESCSc1ccc([C@H]2N(Cc3ccccc3F)CCCN2Cc2ccccc2Cl)cc1
InChIInChI=1S/C25H26ClFN2S/c1-30-22-13-11-19(12-14-22)25-28(17-20-7-2-4-9-23(20)26)15-6-16-29(25)18-21-8-3-5-10-24(21)27/h2-5,7-14,25H,6,15-18H2,1H3/t25-/m1/s1
InChIKeyGNJFRDQTGGBCTI-RUZDIDTESA-N
XLogP6.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2-chlorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
CID 92569323
(2R)-1-[(2-chlorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane
CID 92569313
(2R)-2-(2,6-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]imidazolidine
CID 92569454
(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-2-(4-fluorophenyl)-3-[(2-methylphenyl)methyl]imidazolidine
CID 92569166
1-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethylphenyl)-3-[(2-methylphenyl)methyl]imidazolidine
CID 3659276
(2R)-1-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-3-[(3-methylphenyl)methyl]imidazolidine
CID 92569255
(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(2-fluorophenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
CID 98463128
(2R)-2-(2,6-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-3-[(3-methylphenyl)methyl]imidazolidine
CID 92569448
(2R)-2-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]imidazolidine
CID 92569286
4-[1,3-bis[(2,4-dichlorophenyl)methyl]-1,3-diazinan-2-yl]-N,N-dimethylaniline
CID 11049647
3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-thiazinan-4-one
CID 3721864
(2R)-1-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-diazinane
CID 92569342

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane?
The IUPAC name of (2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane (CID 92569468) is (2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane.
What is the SMILES notation for (2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane?
The canonical SMILES for (2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane is CSc1ccc([C@H]2N(Cc3ccccc3F)CCCN2Cc2ccccc2Cl)cc1.
What is the InChIKey of (2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane?
The InChIKey is GNJFRDQTGGBCTI-RUZDIDTESA-N. The full InChI is InChI=1S/C25H26ClFN2S/c1-30-22-13-11-19(12-14-22)25-28(17-20-7-2-4-9-23(20)26)15-6-16-29(25)18-21-8-3-5-10-24(21)27/h2-5,7-14,25H,6,15-18H2,1H3/t25-/m1/s1.
What are the key properties of (2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane?
(2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane has a molecular weight of 441.02 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-(4-methylsulfanylphenyl)-1,3-diazinane is sourced from PubChem (CID 92569468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).