[(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone

C25H22FN3O2S — CID 124970106

IUPAC[(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCO[C@H](c4cccc(Cc5ccc(F)cc5)n4)C3)cc2s1
InChIInChI=1S/C25H22FN3O2S/c1-16-27-22-10-7-18(14-24(22)32-16)25(30)29-11-12-31-23(15-29)21-4-2-3-20(28-21)13-17-5-8-19(26)9-6-17/h2-10,14,23H,11-13,15H2,1H3/t23-/m0/s1
InChIKeyJNLORTBPABPHRN-QHCPKHFHSA-N
MW447.54 g/mol
LogP4.94
Rot. Bonds4

About [(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone

[(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone (PubChem CID 124970106) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is [(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone
PubChem CID124970106
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name[(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCO[C@H](c4cccc(Cc5ccc(F)cc5)n4)C3)cc2s1
InChIInChI=1S/C25H22FN3O2S/c1-16-27-22-10-7-18(14-24(22)32-16)25(30)29-11-12-31-23(15-29)21-4-2-3-20(28-21)13-17-5-8-19(26)9-6-17/h2-10,14,23H,11-13,15H2,1H3/t23-/m0/s1
InChIKeyJNLORTBPABPHRN-QHCPKHFHSA-N
XLogP4.94
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]ethanone
CID 127250000
1-[(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 124951977
[(2R)-2-[6-[(2,6-difluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-phenylmethanone
CID 124990500
[(2R)-2-[6-[(3-chlorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-phenylmethanone
CID 124976913
[(2S)-2-[6-[(4-ethoxyphenyl)methyl]-2-pyridinyl]morpholin-4-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 125020350
3-(benzimidazol-1-yl)-1-[2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]propan-1-one
CID 132772651
[2-(6-benzyl-2-pyridinyl)morpholin-4-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 132779340
(4-fluorophenyl)-[(3S)-3-[6-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 95809016
1-[4-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 95817811
(4-fluorophenyl)-[(2R)-2-pyridin-2-ylmorpholin-4-yl]methanone
CID 95844813
4-[6-[(2S)-4-(4-fluorobenzoyl)morpholin-2-yl]-2-pyridinyl]benzamide
CID 124951464
4-[6-[(2R)-4-(4-fluorobenzoyl)morpholin-2-yl]-2-pyridinyl]benzamide
CID 124951465

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone?
The IUPAC name of [(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone (CID 124970106) is [(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for [(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for [(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone is Cc1nc2ccc(C(=O)N3CCO[C@H](c4cccc(Cc5ccc(F)cc5)n4)C3)cc2s1.
What is the InChIKey of [(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone?
The InChIKey is JNLORTBPABPHRN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-16-27-22-10-7-18(14-24(22)32-16)25(30)29-11-12-31-23(15-29)21-4-2-3-20(28-21)13-17-5-8-19(26)9-6-17/h2-10,14,23H,11-13,15H2,1H3/t23-/m0/s1.
What are the key properties of [(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone?
[(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone has a molecular weight of 447.54 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[6-[(4-fluorophenyl)methyl]-2-pyridinyl]morpholin-4-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 124970106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).