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

C25H16F3N5OS — CID 90467414

IUPAC4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2cc1Nc1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C25H16F3N5OS/c1-14-9-20-21(31-23(30-20)17-3-2-4-18(10-17)34-25(26,27)28)11-19(14)32-24-33-22(13-35-24)16-7-5-15(12-29)6-8-16/h2-11,13H,1H3,(H,30,31)(H,32,33)
InChIKeyKTCPPBLMESZLDG-UHFFFAOYSA-N
MW491.50 g/mol
LogP7.18
Rot. Bonds5

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

4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 90467414) has the molecular formula C25H16F3N5OS and a molecular weight of 491.50 g/mol. Its IUPAC name is 4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile
PubChem CID90467414
Molecular FormulaC25H16F3N5OS
Molecular Weight491.50 g/mol
Exact Mass491.10
IUPAC Name4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile
SMILESCc1cc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2cc1Nc1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C25H16F3N5OS/c1-14-9-20-21(31-23(30-20)17-3-2-4-18(10-17)34-25(26,27)28)11-19(14)32-24-33-22(13-35-24)16-7-5-15(12-29)6-8-16/h2-11,13H,1H3,(H,30,31)(H,32,33)
InChIKeyKTCPPBLMESZLDG-UHFFFAOYSA-N
XLogP7.18
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile (CID 90467414) is 4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile is Cc1cc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2cc1Nc1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is KTCPPBLMESZLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5OS/c1-14-9-20-21(31-23(30-20)17-3-2-4-18(10-17)34-25(26,27)28)11-19(14)32-24-33-22(13-35-24)16-7-5-15(12-29)6-8-16/h2-11,13H,1H3,(H,30,31)(H,32,33).
What are the key properties of 4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 491.50 g/mol, XLogP of 7.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]amino]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 90467414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).