N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide

C22H16F3N5O2S — CID 10227147

IUPACN-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(Cn1c(-c2cscn2)nc2ccccc21)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H16F3N5O2S/c1-21(11-26,29-20(31)14-6-8-15(9-7-14)32-22(23,24)25)12-30-18-5-3-2-4-16(18)28-19(30)17-10-33-13-27-17/h2-10,13H,12H2,1H3,(H,29,31)
InChIKeyUYIMNELVBUAVPR-UHFFFAOYSA-N
MW471.46 g/mol
LogP4.77
Rot. Bonds6

About N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide

N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 10227147) has the molecular formula C22H16F3N5O2S and a molecular weight of 471.46 g/mol. Its IUPAC name is N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID10227147
Molecular FormulaC22H16F3N5O2S
Molecular Weight471.46 g/mol
Exact Mass471.10
IUPAC NameN-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(Cn1c(-c2cscn2)nc2ccccc21)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H16F3N5O2S/c1-21(11-26,29-20(31)14-6-8-15(9-7-14)32-22(23,24)25)12-30-18-5-3-2-4-16(18)28-19(30)17-10-33-13-27-17/h2-10,13H,12H2,1H3,(H,29,31)
InChIKeyUYIMNELVBUAVPR-UHFFFAOYSA-N
XLogP4.77
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide (CID 10227147) is N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide is CC(C#N)(Cn1c(-c2cscn2)nc2ccccc21)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is UYIMNELVBUAVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2S/c1-21(11-26,29-20(31)14-6-8-15(9-7-14)32-22(23,24)25)12-30-18-5-3-2-4-16(18)28-19(30)17-10-33-13-27-17/h2-10,13H,12H2,1H3,(H,29,31).
What are the key properties of N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 471.46 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]propan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 10227147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).