6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine

C28H27N7OS — CID 89225517

IUPAC6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine
SMILESNc1ccc(-c2cc(Oc3ccc4nc(NC5CCCCC5)sc4c3)cnc2-c2ccc(N)nc2)cn1
InChIInChI=1S/C28H27N7OS/c29-25-10-6-17(14-31-25)22-12-21(16-33-27(22)18-7-11-26(30)32-15-18)36-20-8-9-23-24(13-20)37-28(35-23)34-19-4-2-1-3-5-19/h6-16,19H,1-5H2,(H2,29,31)(H2,30,32)(H,34,35)
InChIKeyGCWBVVQXJWDIMM-UHFFFAOYSA-N
MW509.64 g/mol
LogP6.52
Rot. Bonds6

About 6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine

6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine (PubChem CID 89225517) has the molecular formula C28H27N7OS and a molecular weight of 509.64 g/mol. Its IUPAC name is 6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine
PubChem CID89225517
Molecular FormulaC28H27N7OS
Molecular Weight509.64 g/mol
Exact Mass509.20
IUPAC Name6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine
SMILESNc1ccc(-c2cc(Oc3ccc4nc(NC5CCCCC5)sc4c3)cnc2-c2ccc(N)nc2)cn1
InChIInChI=1S/C28H27N7OS/c29-25-10-6-17(14-31-25)22-12-21(16-33-27(22)18-7-11-26(30)32-15-18)36-20-8-9-23-24(13-20)37-28(35-23)34-19-4-2-1-3-5-19/h6-16,19H,1-5H2,(H2,29,31)(H2,30,32)(H,34,35)
InChIKeyGCWBVVQXJWDIMM-UHFFFAOYSA-N
XLogP6.52
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine (CID 89225517) is 6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine is Nc1ccc(-c2cc(Oc3ccc4nc(NC5CCCCC5)sc4c3)cnc2-c2ccc(N)nc2)cn1.
What is the InChIKey of 6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine?
The InChIKey is GCWBVVQXJWDIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7OS/c29-25-10-6-17(14-31-25)22-12-21(16-33-27(22)18-7-11-26(30)32-15-18)36-20-8-9-23-24(13-20)37-28(35-23)34-19-4-2-1-3-5-19/h6-16,19H,1-5H2,(H2,29,31)(H2,30,32)(H,34,35).
What are the key properties of 6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine?
6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine has a molecular weight of 509.64 g/mol, XLogP of 6.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5,6-bis(6-amino-3-pyridinyl)-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 89225517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).