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

C22H23N5OS — CID 89325676

IUPACN-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCn1cc(-c2cc(Oc3ccc4nc(NC5CCCCC5)sc4c3)ccn2)cn1
InChIInChI=1S/C22H23N5OS/c1-27-14-15(13-24-27)20-11-18(9-10-23-20)28-17-7-8-19-21(12-17)29-22(26-19)25-16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,25,26)
InChIKeyNJTVEWWIJIAFHA-UHFFFAOYSA-N
MW405.53 g/mol
LogP5.63
Rot. Bonds5

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

N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (PubChem CID 89325676) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
PubChem CID89325676
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC NameN-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCn1cc(-c2cc(Oc3ccc4nc(NC5CCCCC5)sc4c3)ccn2)cn1
InChIInChI=1S/C22H23N5OS/c1-27-14-15(13-24-27)20-11-18(9-10-23-20)28-17-7-8-19-21(12-17)29-22(26-19)25-16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,25,26)
InChIKeyNJTVEWWIJIAFHA-UHFFFAOYSA-N
XLogP5.63
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The IUPAC name of N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (CID 89325676) is N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is Cn1cc(-c2cc(Oc3ccc4nc(NC5CCCCC5)sc4c3)ccn2)cn1.
What is the InChIKey of N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The InChIKey is NJTVEWWIJIAFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-27-14-15(13-24-27)20-11-18(9-10-23-20)28-17-7-8-19-21(12-17)29-22(26-19)25-16-5-3-2-4-6-16/h7-14,16H,2-6H2,1H3,(H,25,26).
What are the key properties of N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine has a molecular weight of 405.53 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 89325676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).