N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

C25H28FN5OS — CID 87659883

IUPACN-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCC(Nc1nc2ccc(Oc3ccnc(-c4cnn(CCF)c4)c3)cc2s1)C1CCCCC1
InChIInChI=1S/C25H28FN5OS/c1-17(18-5-3-2-4-6-18)29-25-30-22-8-7-20(14-24(22)33-25)32-21-9-11-27-23(13-21)19-15-28-31(16-19)12-10-26/h7-9,11,13-18H,2-6,10,12H2,1H3,(H,29,30)
InChIKeyVWHNAVQVVDFIMB-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.70
Rot. Bonds8

About N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (PubChem CID 87659883) has the molecular formula C25H28FN5OS and a molecular weight of 465.60 g/mol. Its IUPAC name is N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
PubChem CID87659883
Molecular FormulaC25H28FN5OS
Molecular Weight465.60 g/mol
Exact Mass465.20
IUPAC NameN-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCC(Nc1nc2ccc(Oc3ccnc(-c4cnn(CCF)c4)c3)cc2s1)C1CCCCC1
InChIInChI=1S/C25H28FN5OS/c1-17(18-5-3-2-4-6-18)29-25-30-22-8-7-20(14-24(22)33-25)32-21-9-11-27-23(13-21)19-15-28-31(16-19)12-10-26/h7-9,11,13-18H,2-6,10,12H2,1H3,(H,29,30)
InChIKeyVWHNAVQVVDFIMB-UHFFFAOYSA-N
XLogP6.70
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (CID 87659883) is N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is CC(Nc1nc2ccc(Oc3ccnc(-c4cnn(CCF)c4)c3)cc2s1)C1CCCCC1.
What is the InChIKey of N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The InChIKey is VWHNAVQVVDFIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5OS/c1-17(18-5-3-2-4-6-18)29-25-30-22-8-7-20(14-24(22)33-25)32-21-9-11-27-23(13-21)19-15-28-31(16-19)12-10-26/h7-9,11,13-18H,2-6,10,12H2,1H3,(H,29,30).
What are the key properties of N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine has a molecular weight of 465.60 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87659883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).