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

C24H27N5O2S — CID 89325750

IUPACN-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCOCCn1cc(-c2cc(Oc3ccc4nc(NC5CCCCC5)sc4c3)ccn2)cn1
InChIInChI=1S/C24H27N5O2S/c1-30-12-11-29-16-17(15-26-29)22-13-20(9-10-25-22)31-19-7-8-21-23(14-19)32-24(28-21)27-18-5-3-2-4-6-18/h7-10,13-16,18H,2-6,11-12H2,1H3,(H,27,28)
InChIKeyXUBXIXMSXFBZIO-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.74
Rot. Bonds8

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

N-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (PubChem CID 89325750) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
PubChem CID89325750
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC NameN-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCOCCn1cc(-c2cc(Oc3ccc4nc(NC5CCCCC5)sc4c3)ccn2)cn1
InChIInChI=1S/C24H27N5O2S/c1-30-12-11-29-16-17(15-26-29)22-13-20(9-10-25-22)31-19-7-8-21-23(14-19)32-24(28-21)27-18-5-3-2-4-6-18/h7-10,13-16,18H,2-6,11-12H2,1H3,(H,27,28)
InChIKeyXUBXIXMSXFBZIO-UHFFFAOYSA-N
XLogP5.74
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The IUPAC name of N-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (CID 89325750) is N-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is COCCn1cc(-c2cc(Oc3ccc4nc(NC5CCCCC5)sc4c3)ccn2)cn1.
What is the InChIKey of N-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The InChIKey is XUBXIXMSXFBZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-30-12-11-29-16-17(15-26-29)22-13-20(9-10-25-22)31-19-7-8-21-23(14-19)32-24(28-21)27-18-5-3-2-4-6-18/h7-10,13-16,18H,2-6,11-12H2,1H3,(H,27,28).
What are the key properties of N-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
N-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine has a molecular weight of 449.58 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-[[2-[1-(2-methoxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 89325750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).