1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone

C26H24N2O3S — CID 59327132

IUPAC1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone
SMILESC[C@@]1(O)CCCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C26H24N2O3S/c1-26(30)14-4-6-18(16-26)20-7-5-15-27-24(20)31-19-12-10-17(11-13-19)23(29)25-28-21-8-2-3-9-22(21)32-25/h2-3,5,7-13,15,18,30H,4,6,14,16H2,1H3/t18?,26-/m1/s1
InChIKeyDCZBYBXAKVGCPT-WQGFSJIWSA-N
MW444.56 g/mol
LogP6.12
Rot. Bonds5

About 1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone

1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone (PubChem CID 59327132) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone
PubChem CID59327132
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone
SMILESC[C@@]1(O)CCCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C26H24N2O3S/c1-26(30)14-4-6-18(16-26)20-7-5-15-27-24(20)31-19-12-10-17(11-13-19)23(29)25-28-21-8-2-3-9-22(21)32-25/h2-3,5,7-13,15,18,30H,4,6,14,16H2,1H3/t18?,26-/m1/s1
InChIKeyDCZBYBXAKVGCPT-WQGFSJIWSA-N
XLogP6.12
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone with MolForge

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Related Compounds

1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 89459508
1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 70937996
1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone
CID 58327662
4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile
CID 58326425
[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
CID 22373846
(1S)-3-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol
CID 70888991
4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one
CID 59326966
(1-methylbenzimidazol-2-yl)-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]methanone
CID 59326816
N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 89070042
N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 143998397
4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
CID 59327045
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-4-methylpiperidin-4-ol
CID 46208936

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone (CID 59327132) is 1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone is C[C@@]1(O)CCCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)C1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone?
The InChIKey is DCZBYBXAKVGCPT-WQGFSJIWSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-26(30)14-4-6-18(16-26)20-7-5-15-27-24(20)31-19-12-10-17(11-13-19)23(29)25-28-21-8-2-3-9-22(21)32-25/h2-3,5,7-13,15,18,30H,4,6,14,16H2,1H3/t18?,26-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone?
1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone has a molecular weight of 444.56 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[4-[[3-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone is sourced from PubChem (CID 59327132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).