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

C27H35N5O2S — CID 162193572

IUPACN-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane
SMILESC.COCCn1cc(-c2cc(Oc3ccc4nc(N[C@@H](C)C5CCCCC5)sc4c3)ccn2)cn1
InChIInChI=1S/C26H31N5O2S.CH4/c1-18(19-6-4-3-5-7-19)29-26-30-23-9-8-21(15-25(23)34-26)33-22-10-11-27-24(14-22)20-16-28-31(17-20)12-13-32-2;/h8-11,14-19H,3-7,12-13H2,1-2H3,(H,29,30);1H4/t18-;/m0./s1
InChIKeyZQQJDWOPVPHIQT-FERBBOLQSA-N
MW493.68 g/mol
LogP7.01
Rot. Bonds9

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

N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane (PubChem CID 162193572) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane
PubChem CID162193572
Molecular FormulaC27H35N5O2S
Molecular Weight493.68 g/mol
Exact Mass493.25
IUPAC NameN-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane
SMILESC.COCCn1cc(-c2cc(Oc3ccc4nc(N[C@@H](C)C5CCCCC5)sc4c3)ccn2)cn1
InChIInChI=1S/C26H31N5O2S.CH4/c1-18(19-6-4-3-5-7-19)29-26-30-23-9-8-21(15-25(23)34-26)33-22-10-11-27-24(14-22)20-16-28-31(17-20)12-13-32-2;/h8-11,14-19H,3-7,12-13H2,1-2H3,(H,29,30);1H4/t18-;/m0./s1
InChIKeyZQQJDWOPVPHIQT-FERBBOLQSA-N
XLogP7.01
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane (CID 162193572) is N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)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-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane is C.COCCn1cc(-c2cc(Oc3ccc4nc(N[C@@H](C)C5CCCCC5)sc4c3)ccn2)cn1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane?
The InChIKey is ZQQJDWOPVPHIQT-FERBBOLQSA-N. The full InChI is InChI=1S/C26H31N5O2S.CH4/c1-18(19-6-4-3-5-7-19)29-26-30-23-9-8-21(15-25(23)34-26)33-22-10-11-27-24(14-22)20-16-28-31(17-20)12-13-32-2;/h8-11,14-19H,3-7,12-13H2,1-2H3,(H,29,30);1H4/t18-;/m0./s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane?
N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane has a molecular weight of 493.68 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine;methane is sourced from PubChem (CID 162193572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).