4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one

C24H21N3O2S — CID 59326966

IUPAC4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one
SMILESO=C1CCC(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H21N3O2S/c28-18-11-7-16(8-12-18)20-4-3-15-25-23(20)29-19-13-9-17(10-14-19)26-24-27-21-5-1-2-6-22(21)30-24/h1-6,9-10,13-16H,7-8,11-12H2,(H,26,27)
InChIKeyCSUBZUSRIRAQML-UHFFFAOYSA-N
MW415.52 g/mol
LogP6.45
Rot. Bonds5

About 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one

4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one (PubChem CID 59326966) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one
PubChem CID59326966
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one
SMILESO=C1CCC(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H21N3O2S/c28-18-11-7-16(8-12-18)20-4-3-15-25-23(20)29-19-13-9-17(10-14-19)26-24-27-21-5-1-2-6-22(21)30-24/h1-6,9-10,13-16H,7-8,11-12H2,(H,26,27)
InChIKeyCSUBZUSRIRAQML-UHFFFAOYSA-N
XLogP6.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]cyclohexan-1-one
CID 89117486
N-[4-[[3-(4-ethylcyclohexyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 143998397
N-[4-[[3-[(1R,3S)-3-methylcyclopentyl]-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 89070042
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]piperidin-4-ol
CID 46209047
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxamide
CID 46209274
N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 89070047
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidine-3-carboxylic acid
CID 46209166
[1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]azetidin-3-yl] hydrogen carbonate
CID 89075218
N-[4-[[3-(6-chloro-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
CID 59326991
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-4-methylpiperidin-4-ol
CID 46208936
1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]propane-1,2-diol
CID 90968858

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one?
The IUPAC name of 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one (CID 59326966) is 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one?
The canonical SMILES for 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one is O=C1CCC(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one?
The InChIKey is CSUBZUSRIRAQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c28-18-11-7-16(8-12-18)20-4-3-15-25-23(20)29-19-13-9-17(10-14-19)26-24-27-21-5-1-2-6-22(21)30-24/h1-6,9-10,13-16H,7-8,11-12H2,(H,26,27).
What are the key properties of 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one?
4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one has a molecular weight of 415.52 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]cyclohexan-1-one is sourced from PubChem (CID 59326966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).