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

C26H31F2N5OS — CID 160513529

IUPACN-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane
SMILESC.C[C@H](Nc1nc2ccc(Oc3ccnc(-c4cnn(CC(F)F)c4)c3)cc2s1)C1CCCCC1
InChIInChI=1S/C25H27F2N5OS.CH4/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);1H4/t16-;/m0./s1
InChIKeyQTISCMDGEIYUPF-NTISSMGPSA-N
MW499.63 g/mol
LogP7.63
Rot. Bonds8

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

N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane (PubChem CID 160513529) has the molecular formula C26H31F2N5OS and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane
PubChem CID160513529
Molecular FormulaC26H31F2N5OS
Molecular Weight499.63 g/mol
Exact Mass499.22
IUPAC NameN-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane
SMILESC.C[C@H](Nc1nc2ccc(Oc3ccnc(-c4cnn(CC(F)F)c4)c3)cc2s1)C1CCCCC1
InChIInChI=1S/C25H27F2N5OS.CH4/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);1H4/t16-;/m0./s1
InChIKeyQTISCMDGEIYUPF-NTISSMGPSA-N
XLogP7.63
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane (CID 160513529) is N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane is C.C[C@H](Nc1nc2ccc(Oc3ccnc(-c4cnn(CC(F)F)c4)c3)cc2s1)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane?
The InChIKey is QTISCMDGEIYUPF-NTISSMGPSA-N. The full InChI is InChI=1S/C25H27F2N5OS.CH4/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);1H4/t16-;/m0./s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane?
N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane has a molecular weight of 499.63 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane is sourced from PubChem (CID 160513529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).