N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

C27H27F3N4O2S — CID 89039373

IUPACN-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESNc1c(-c2ccc(Nc3nc(C(F)(F)F)cs3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C27H27F3N4O2S/c28-27(29,30)23-15-37-26(33-23)32-17-6-4-16(5-7-17)25-24(31)21-9-8-20(36-19-10-12-35-13-11-19)14-22(21)34(25)18-2-1-3-18/h4-9,14-15,18-19H,1-3,10-13,31H2,(H,32,33)
InChIKeyRBVJBEFIRAWWFK-UHFFFAOYSA-N
MW528.60 g/mol
LogP7.39
Rot. Bonds6

About N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 89039373) has the molecular formula C27H27F3N4O2S and a molecular weight of 528.60 g/mol. Its IUPAC name is N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID89039373
Molecular FormulaC27H27F3N4O2S
Molecular Weight528.60 g/mol
Exact Mass528.18
IUPAC NameN-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESNc1c(-c2ccc(Nc3nc(C(F)(F)F)cs3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C27H27F3N4O2S/c28-27(29,30)23-15-37-26(33-23)32-17-6-4-16(5-7-17)25-24(31)21-9-8-20(36-19-10-12-35-13-11-19)14-22(21)34(25)18-2-1-3-18/h4-9,14-15,18-19H,1-3,10-13,31H2,(H,32,33)
InChIKeyRBVJBEFIRAWWFK-UHFFFAOYSA-N
XLogP7.39
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 89039373) is N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is Nc1c(-c2ccc(Nc3nc(C(F)(F)F)cs3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.
What is the InChIKey of N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is RBVJBEFIRAWWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2S/c28-27(29,30)23-15-37-26(33-23)32-17-6-4-16(5-7-17)25-24(31)21-9-8-20(36-19-10-12-35-13-11-19)14-22(21)34(25)18-2-1-3-18/h4-9,14-15,18-19H,1-3,10-13,31H2,(H,32,33).
What are the key properties of N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 528.60 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 89039373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).