2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

C25H26FN3O2S — CID 11999394

IUPAC2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3cccc(-c4ccncc4F)c3)nc2C1
InChIInChI=1S/C25H26FN3O2S/c1-25(2)12-21-23(22(30)13-25)32-24(28-21)29-8-9-31-15-18(29)11-16-4-3-5-17(10-16)19-6-7-27-14-20(19)26/h3-7,10,14,18H,8-9,11-13,15H2,1-2H3/t18-/m0/s1
InChIKeyKTNUWBSJHHERLA-SFHVURJKSA-N
MW451.57 g/mol
LogP4.95
Rot. Bonds4

About 2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 11999394) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID11999394
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC Name2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3cccc(-c4ccncc4F)c3)nc2C1
InChIInChI=1S/C25H26FN3O2S/c1-25(2)12-21-23(22(30)13-25)32-24(28-21)29-8-9-31-15-18(29)11-16-4-3-5-17(10-16)19-6-7-27-14-20(19)26/h3-7,10,14,18H,8-9,11-13,15H2,1-2H3/t18-/m0/s1
InChIKeyKTNUWBSJHHERLA-SFHVURJKSA-N
XLogP4.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 11999394) is 2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3cccc(-c4ccncc4F)c3)nc2C1.
What is the InChIKey of 2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is KTNUWBSJHHERLA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c1-25(2)12-21-23(22(30)13-25)32-24(28-21)29-8-9-31-15-18(29)11-16-4-3-5-17(10-16)19-6-7-27-14-20(19)26/h3-7,10,14,18H,8-9,11-13,15H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 451.57 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[3-(3-fluoro-4-pyridinyl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 11999394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).