5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine

C23H33ClN4O2S — CID 170353863

IUPAC5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
SMILESCc1nc(C2CCC(N3CC(CS(C)=O)OCC3Cc3ccc(Cl)cc3)CC2)nn1C
InChIInChI=1S/C23H33ClN4O2S/c1-16-25-23(26-27(16)2)18-6-10-20(11-7-18)28-13-22(15-31(3)29)30-14-21(28)12-17-4-8-19(24)9-5-17/h4-5,8-9,18,20-22H,6-7,10-15H2,1-3H3
InChIKeyLDHFCIWVMBQGHD-UHFFFAOYSA-N
MW465.06 g/mol
LogP3.49
Rot. Bonds6

About 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine

5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine (PubChem CID 170353863) has the molecular formula C23H33ClN4O2S and a molecular weight of 465.06 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
PubChem CID170353863
Molecular FormulaC23H33ClN4O2S
Molecular Weight465.06 g/mol
Exact Mass464.20
IUPAC Name5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
SMILESCc1nc(C2CCC(N3CC(CS(C)=O)OCC3Cc3ccc(Cl)cc3)CC2)nn1C
InChIInChI=1S/C23H33ClN4O2S/c1-16-25-23(26-27(16)2)18-6-10-20(11-7-18)28-13-22(15-31(3)29)30-14-21(28)12-17-4-8-19(24)9-5-17/h4-5,8-9,18,20-22H,6-7,10-15H2,1-3H3
InChIKeyLDHFCIWVMBQGHD-UHFFFAOYSA-N
XLogP3.49
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.06
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
CID 170358829
5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane
CID 155577029
(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine
CID 169323684
3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765788
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride
CID 170308623
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320923
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-ethyl-5-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320974
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate
CID 170308659
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]cyclohexyl]morpholine
CID 169320989
(5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]morpholine
CID 170358023
(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(1,2,4-triazol-1-yl)cyclohexyl]morpholine
CID 169323678
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide
CID 169321127

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine (CID 170353863) is 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine is Cc1nc(C2CCC(N3CC(CS(C)=O)OCC3Cc3ccc(Cl)cc3)CC2)nn1C.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine?
The InChIKey is LDHFCIWVMBQGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O2S/c1-16-25-23(26-27(16)2)18-6-10-20(11-7-18)28-13-22(15-31(3)29)30-14-21(28)12-17-4-8-19(24)9-5-17/h4-5,8-9,18,20-22H,6-7,10-15H2,1-3H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine?
5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine has a molecular weight of 465.06 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine is sourced from PubChem (CID 170353863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).