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

C27H28FN5O2S — CID 89325666

IUPACN-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESFc1c(-c2cc(Oc3ccc4nc(NC5CCCCC5)sc4c3)ccn2)ccnc1N1CCOCC1
InChIInChI=1S/C27H28FN5O2S/c28-25-21(9-11-30-26(25)33-12-14-34-15-13-33)23-16-20(8-10-29-23)35-19-6-7-22-24(17-19)36-27(32-22)31-18-4-2-1-3-5-18/h6-11,16-18H,1-5,12-15H2,(H,31,32)
InChIKeyVTJJYINJOQIFNH-UHFFFAOYSA-N
MW505.62 g/mol
LogP6.27
Rot. Bonds6

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

N-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (PubChem CID 89325666) has the molecular formula C27H28FN5O2S and a molecular weight of 505.62 g/mol. Its IUPAC name is N-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
PubChem CID89325666
Molecular FormulaC27H28FN5O2S
Molecular Weight505.62 g/mol
Exact Mass505.19
IUPAC NameN-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESFc1c(-c2cc(Oc3ccc4nc(NC5CCCCC5)sc4c3)ccn2)ccnc1N1CCOCC1
InChIInChI=1S/C27H28FN5O2S/c28-25-21(9-11-30-26(25)33-12-14-34-15-13-33)23-16-20(8-10-29-23)35-19-6-7-22-24(17-19)36-27(32-22)31-18-4-2-1-3-5-18/h6-11,16-18H,1-5,12-15H2,(H,31,32)
InChIKeyVTJJYINJOQIFNH-UHFFFAOYSA-N
XLogP6.27
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 56.27
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-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The IUPAC name of N-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (CID 89325666) is N-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is Fc1c(-c2cc(Oc3ccc4nc(NC5CCCCC5)sc4c3)ccn2)ccnc1N1CCOCC1.
What is the InChIKey of N-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The InChIKey is VTJJYINJOQIFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2S/c28-25-21(9-11-30-26(25)33-12-14-34-15-13-33)23-16-20(8-10-29-23)35-19-6-7-22-24(17-19)36-27(32-22)31-18-4-2-1-3-5-18/h6-11,16-18H,1-5,12-15H2,(H,31,32).
What are the key properties of N-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
N-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine has a molecular weight of 505.62 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-[[2-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 89325666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).