N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine

C25H18N6OS — CID 21039948

IUPACN-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine
SMILESCc1cccc(-c2cc(Nn3ncc4ccccc43)nc(Oc3ccc4ncsc4c3)n2)c1
InChIInChI=1S/C25H18N6OS/c1-16-5-4-7-17(11-16)21-13-24(30-31-22-8-3-2-6-18(22)14-27-31)29-25(28-21)32-19-9-10-20-23(12-19)33-15-26-20/h2-15H,1H3,(H,28,29,30)
InChIKeyYOXAEINPSOXGIU-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.08
Rot. Bonds5

About N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine

N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine (PubChem CID 21039948) has the molecular formula C25H18N6OS and a molecular weight of 450.53 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine
PubChem CID21039948
Molecular FormulaC25H18N6OS
Molecular Weight450.53 g/mol
Exact Mass450.13
IUPAC NameN-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine
SMILESCc1cccc(-c2cc(Nn3ncc4ccccc43)nc(Oc3ccc4ncsc4c3)n2)c1
InChIInChI=1S/C25H18N6OS/c1-16-5-4-7-17(11-16)21-13-24(30-31-22-8-3-2-6-18(22)14-27-31)29-25(28-21)32-19-9-10-20-23(12-19)33-15-26-20/h2-15H,1H3,(H,28,29,30)
InChIKeyYOXAEINPSOXGIU-UHFFFAOYSA-N
XLogP6.08
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489472
1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489479
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 123778745
6-methoxy-N-[3-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine
CID 46934120
2-[(E)-[1-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-phenylpyrazol-4-yl]methylideneamino]guanidine
CID 171350816
N-[3-(4-chlorophenyl)-5-(3-pyridyl)-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine
CID 71597026
6-methoxy-N-[3-(4-nitrophenyl)-5-(3-pyridyl)-1,2,4-triazol-4-yl]-1,3-benzothiazol-2-amine
CID 71597753
N-[(1S)-1-cyclohexylethyl]-6-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyridin-4-yl]oxy-1,3-benzothiazol-2-amine
CID 57725878
N-[(1S)-1-cyclohexylethyl]-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 57725909
N-(1-cyclohexylethyl)-6-[[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 87421227
N-(1-cyclohexylethyl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 87659883
N-cyclohexyl-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89325749

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine?
The IUPAC name of N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine (CID 21039948) is N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine?
The canonical SMILES for N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine is Cc1cccc(-c2cc(Nn3ncc4ccccc43)nc(Oc3ccc4ncsc4c3)n2)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine?
The InChIKey is YOXAEINPSOXGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6OS/c1-16-5-4-7-17(11-16)21-13-24(30-31-22-8-3-2-6-18(22)14-27-31)29-25(28-21)32-19-9-10-20-23(12-19)33-15-26-20/h2-15H,1H3,(H,28,29,30).
What are the key properties of N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine?
N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine has a molecular weight of 450.53 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-6-yloxy)-6-(3-methylphenyl)pyrimidin-4-yl]indazol-1-amine is sourced from PubChem (CID 21039948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).