(2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine

C25H28N2O3S — CID 71293055

IUPAC(2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine
SMILESC[C@@H]1CN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)C[C@H](C)O1
InChIInChI=1S/C25H28N2O3S/c1-17-14-27(15-18(2)28-17)16-22-13-26-25(31-22)29-21-9-11-24-20(12-21)8-10-23(30-24)19-6-4-3-5-7-19/h3-7,9,11-13,17-18,23H,8,10,14-16H2,1-2H3/t17-,18+,23?
InChIKeyKLJJBVMKJJASQB-NHJWOMDBSA-N
MW436.58 g/mol
LogP5.61
Rot. Bonds5

About (2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine

(2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine (PubChem CID 71293055) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine
PubChem CID71293055
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name(2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine
SMILESC[C@@H]1CN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)C[C@H](C)O1
InChIInChI=1S/C25H28N2O3S/c1-17-14-27(15-18(2)28-17)16-22-13-26-25(31-22)29-21-9-11-24-20(12-21)8-10-23(30-24)19-6-4-3-5-7-19/h3-7,9,11-13,17-18,23H,8,10,14-16H2,1-2H3/t17-,18+,23?
InChIKeyKLJJBVMKJJASQB-NHJWOMDBSA-N
XLogP5.61
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine?
The IUPAC name of (2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine (CID 71293055) is (2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine is C[C@@H]1CN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine?
The InChIKey is KLJJBVMKJJASQB-NHJWOMDBSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-17-14-27(15-18(2)28-17)16-22-13-26-25(31-22)29-21-9-11-24-20(12-21)8-10-23(30-24)19-6-4-3-5-7-19/h3-7,9,11-13,17-18,23H,8,10,14-16H2,1-2H3/t17-,18+,23?.
What are the key properties of (2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine?
(2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine has a molecular weight of 436.58 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-4-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]morpholine is sourced from PubChem (CID 71293055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).