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

C25H27F2N5OS — CID 87421227

IUPACN-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCC(Nc1nc2ccc(Oc3ccnc(-c4cnn(CC(F)F)c4)c3)cc2s1)C1CCCCC1
InChIInChI=1S/C25H27F2N5OS/c1-16(17-5-3-2-4-6-17)30-25-31-21-8-7-19(12-23(21)34-25)33-20-9-10-28-22(11-20)18-13-29-32(14-18)15-24(26)27/h7-14,16-17,24H,2-6,15H2,1H3,(H,30,31)
InChIKeyZHUJITWEBGIIKR-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.99
Rot. Bonds8

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

N-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (PubChem CID 87421227) has the molecular formula C25H27F2N5OS and a molecular weight of 483.59 g/mol. Its IUPAC name is N-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
PubChem CID87421227
Molecular FormulaC25H27F2N5OS
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC NameN-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCC(Nc1nc2ccc(Oc3ccnc(-c4cnn(CC(F)F)c4)c3)cc2s1)C1CCCCC1
InChIInChI=1S/C25H27F2N5OS/c1-16(17-5-3-2-4-6-17)30-25-31-21-8-7-19(12-23(21)34-25)33-20-9-10-28-22(11-20)18-13-29-32(14-18)15-24(26)27/h7-14,16-17,24H,2-6,15H2,1H3,(H,30,31)
InChIKeyZHUJITWEBGIIKR-UHFFFAOYSA-N
XLogP6.99
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (CID 87421227) is N-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is CC(Nc1nc2ccc(Oc3ccnc(-c4cnn(CC(F)F)c4)c3)cc2s1)C1CCCCC1.
What is the InChIKey of N-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The InChIKey is ZHUJITWEBGIIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5OS/c1-16(17-5-3-2-4-6-17)30-25-31-21-8-7-19(12-23(21)34-25)33-20-9-10-28-22(11-20)18-13-29-32(14-18)15-24(26)27/h7-14,16-17,24H,2-6,15H2,1H3,(H,30,31).
What are the key properties of N-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
N-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine has a molecular weight of 483.59 g/mol, XLogP of 6.99, 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-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87421227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).