N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide

C21H15F2N5O2S — CID 11640712

IUPACN-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H15F2N5O2S/c22-20(23)30-16-7-3-13(4-8-16)17-11-31-21(27-17)28-19(29)14-1-5-15(6-2-14)26-18-9-10-24-12-25-18/h1-12,20H,(H,24,25,26)(H,27,28,29)
InChIKeyPRPJHWUXULYYAZ-UHFFFAOYSA-N
MW439.45 g/mol
LogP5.20
Rot. Bonds7

About N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide

N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11640712) has the molecular formula C21H15F2N5O2S and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11640712
Molecular FormulaC21H15F2N5O2S
Molecular Weight439.45 g/mol
Exact Mass439.09
IUPAC NameN-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H15F2N5O2S/c22-20(23)30-16-7-3-13(4-8-16)17-11-31-21(27-17)28-19(29)14-1-5-15(6-2-14)26-18-9-10-24-12-25-18/h1-12,20H,(H,24,25,26)(H,27,28,29)
InChIKeyPRPJHWUXULYYAZ-UHFFFAOYSA-N
XLogP5.20
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11640712) is N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is PRPJHWUXULYYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O2S/c22-20(23)30-16-7-3-13(4-8-16)17-11-31-21(27-17)28-19(29)14-1-5-15(6-2-14)26-18-9-10-24-12-25-18/h1-12,20H,(H,24,25,26)(H,27,28,29).
What are the key properties of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 439.45 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11640712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).