1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone

C26H23N3O3S — CID 89459508

IUPAC1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C26H23N3O3S/c1-17(30)29-15-5-6-19(16-29)21-7-4-14-27-25(21)32-20-12-10-18(11-13-20)24(31)26-28-22-8-2-3-9-23(22)33-26/h2-4,7-14,19H,5-6,15-16H2,1H3
InChIKeyPQWLVBDUZPAUKX-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.44
Rot. Bonds5

About 1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone

1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 89459508) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
PubChem CID89459508
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C26H23N3O3S/c1-17(30)29-15-5-6-19(16-29)21-7-4-14-27-25(21)32-20-12-10-18(11-13-20)24(31)26-28-22-8-2-3-9-23(22)33-26/h2-4,7-14,19H,5-6,15-16H2,1H3
InChIKeyPQWLVBDUZPAUKX-UHFFFAOYSA-N
XLogP5.44
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

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-[(3R)-3-hydroxy-3-methylcyclohexyl]-2-pyridinyl]oxy]phenyl]methanone
CID 59327132
1-[3-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59373992
1-[(3R)-3-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 68605889
[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
CID 22373846
1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone
CID 58327662
(1-methylbenzimidazol-2-yl)-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]phenyl]methanone
CID 59326816
1-[(3R)-3-[3-(4-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95821906
4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]-1-methylpyrrolidin-2-one
CID 59327045
4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]oxane-4-carbonitrile
CID 58326425
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one
CID 59326966

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone (CID 89459508) is 1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)C1.
What is the InChIKey of 1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is PQWLVBDUZPAUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-17(30)29-15-5-6-19(16-29)21-7-4-14-27-25(21)32-20-12-10-18(11-13-20)24(31)26-28-22-8-2-3-9-23(22)33-26/h2-4,7-14,19H,5-6,15-16H2,1H3.
What are the key properties of 1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 457.56 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 89459508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).