6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine

C25H25N5O3S — CID 58901748

IUPAC6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine
SMILESNc1noc2cc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)C5CCCCC5)cc4)nc3)ccc12
InChIInChI=1S/C25H25N5O3S/c26-24-22-13-8-17(14-23(22)33-30-24)6-7-18-15-27-25(28-16-18)29-19-9-11-21(12-10-19)34(31,32)20-4-2-1-3-5-20/h6-16,20H,1-5H2,(H2,26,30)(H,27,28,29)/b7-6+
InChIKeySKYMHOUGEJDPBJ-VOTSOKGWSA-N
MW475.57 g/mol
LogP5.22
Rot. Bonds6

About 6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine

6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine (PubChem CID 58901748) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine
PubChem CID58901748
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine
SMILESNc1noc2cc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)C5CCCCC5)cc4)nc3)ccc12
InChIInChI=1S/C25H25N5O3S/c26-24-22-13-8-17(14-23(22)33-30-24)6-7-18-15-27-25(28-16-18)29-19-9-11-21(12-10-19)34(31,32)20-4-2-1-3-5-20/h6-16,20H,1-5H2,(H2,26,30)(H,27,28,29)/b7-6+
InChIKeySKYMHOUGEJDPBJ-VOTSOKGWSA-N
XLogP5.22
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine (CID 58901748) is 6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine is Nc1noc2cc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)C5CCCCC5)cc4)nc3)ccc12.
What is the InChIKey of 6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine?
The InChIKey is SKYMHOUGEJDPBJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H25N5O3S/c26-24-22-13-8-17(14-23(22)33-30-24)6-7-18-15-27-25(28-16-18)29-19-9-11-21(12-10-19)34(31,32)20-4-2-1-3-5-20/h6-16,20H,1-5H2,(H2,26,30)(H,27,28,29)/b7-6+.
What are the key properties of 6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine?
6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine has a molecular weight of 475.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[2-(4-cyclohexylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 58901748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).