(5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine

C28H27N3OS — CID 168908756

IUPAC(5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1cccc(Sc2cnc3ccccc3c2C2=N[C@@H](Cc3ccc(C)cc3C)CON2)c1
InChIInChI=1S/C28H27N3OS/c1-18-7-6-8-23(14-18)33-26-16-29-25-10-5-4-9-24(25)27(26)28-30-22(17-32-31-28)15-21-12-11-19(2)13-20(21)3/h4-14,16,22H,15,17H2,1-3H3,(H,30,31)/t22-/m0/s1
InChIKeyHGDMIHUJWCBVKS-QFIPXVFZSA-N
MW453.61 g/mol
LogP6.20
Rot. Bonds5

About (5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine

(5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908756) has the molecular formula C28H27N3OS and a molecular weight of 453.61 g/mol. Its IUPAC name is (5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name(5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908756
Molecular FormulaC28H27N3OS
Molecular Weight453.61 g/mol
Exact Mass453.19
IUPAC Name(5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1cccc(Sc2cnc3ccccc3c2C2=N[C@@H](Cc3ccc(C)cc3C)CON2)c1
InChIInChI=1S/C28H27N3OS/c1-18-7-6-8-23(14-18)33-26-16-29-25-10-5-4-9-24(25)27(26)28-30-22(17-32-31-28)15-21-12-11-19(2)13-20(21)3/h4-14,16,22H,15,17H2,1-3H3,(H,30,31)/t22-/m0/s1
InChIKeyHGDMIHUJWCBVKS-QFIPXVFZSA-N
XLogP6.20
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-chlorophenoxy)cinnolin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 162385408
(5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 162385355
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
5-(3-methylphenyl)sulfanylpyrazin-2-amine
CID 80664435
1-(cyclopropylmethyl)-2,4-dimethylbenzene
CID 156717993
3-[(2,4-dimethylphenyl)methyl]azetidine
CID 16780033
3-(3-bromo-4-pyridinyl)-5-[(4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168863350
2-(3-methylphenyl)sulfanylquinoline-4-carbonitrile
CID 63885867
2-amino-5-(3-methylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 121220739
9-methylphenanthridine
CID 10987123
[4-(3,4-dimethylphenyl)sulfanylquinolin-3-yl]methanamine
CID 43669535
(5R)-3-[3-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908675

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of (5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908756) is (5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for (5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for (5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1cccc(Sc2cnc3ccccc3c2C2=N[C@@H](Cc3ccc(C)cc3C)CON2)c1.
What is the InChIKey of (5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is HGDMIHUJWCBVKS-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27N3OS/c1-18-7-6-8-23(14-18)33-26-16-29-25-10-5-4-9-24(25)27(26)28-30-22(17-32-31-28)15-21-12-11-19(2)13-20(21)3/h4-14,16,22H,15,17H2,1-3H3,(H,30,31)/t22-/m0/s1.
What are the key properties of (5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
(5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 453.61 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2,4-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)sulfanylquinolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).