4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile

C25H17F2N5S — CID 90467275

IUPAC4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc2[nH]c(-c3cccc(C(F)F)c3)nc2cc1Nc1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C25H17F2N5S/c1-14-9-20-21(30-24(29-20)18-4-2-3-17(10-18)23(26)27)11-19(14)31-25-32-22(13-33-25)16-7-5-15(12-28)6-8-16/h2-11,13,23H,1H3,(H,29,30)(H,31,32)
InChIKeyCVTFOAIPNFCOHI-UHFFFAOYSA-N
MW457.51 g/mol
LogP7.21
Rot. Bonds5

About 4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile

4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 90467275) has the molecular formula C25H17F2N5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile
PubChem CID90467275
Molecular FormulaC25H17F2N5S
Molecular Weight457.51 g/mol
Exact Mass457.12
IUPAC Name4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc2[nH]c(-c3cccc(C(F)F)c3)nc2cc1Nc1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C25H17F2N5S/c1-14-9-20-21(30-24(29-20)18-4-2-3-17(10-18)23(26)27)11-19(14)31-25-32-22(13-33-25)16-7-5-15(12-28)6-8-16/h2-11,13,23H,1H3,(H,29,30)(H,31,32)
InChIKeyCVTFOAIPNFCOHI-UHFFFAOYSA-N
XLogP7.21
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile (CID 90467275) is 4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile is Cc1cc2[nH]c(-c3cccc(C(F)F)c3)nc2cc1Nc1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is CVTFOAIPNFCOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N5S/c1-14-9-20-21(30-24(29-20)18-4-2-3-17(10-18)23(26)27)11-19(14)31-25-32-22(13-33-25)16-7-5-15(12-28)6-8-16/h2-11,13,23H,1H3,(H,29,30)(H,31,32).
What are the key properties of 4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 457.51 g/mol, XLogP of 7.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[3-(difluoromethyl)phenyl]-6-methyl-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 90467275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).