[6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate

C22H19F3N5O3S+ — CID 69020872

IUPAC[6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)(NC(=O)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1)c1ccccc1
InChIInChI=1S/C22H18F3N5O3S/c1-21(2,13-6-4-3-5-7-13)29-20(32)27-14-8-9-15-17(10-14)30(33-19(31)22(23,24)25)18(28-15)16-11-34-12-26-16/h3-12H,1-2H3,(H2,27,29,32)/p+1
InChIKeyKOPGUEBCCPCMJS-UHFFFAOYSA-O
MW490.49 g/mol
LogP4.15
Rot. Bonds5

About [6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate

[6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69020872) has the molecular formula C22H19F3N5O3S+ and a molecular weight of 490.49 g/mol. Its IUPAC name is [6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID69020872
Molecular FormulaC22H19F3N5O3S+
Molecular Weight490.49 g/mol
Exact Mass490.12
IUPAC Name[6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)(NC(=O)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1)c1ccccc1
InChIInChI=1S/C22H18F3N5O3S/c1-21(2,13-6-4-3-5-7-13)29-20(32)27-14-8-9-15-17(10-14)30(33-19(31)22(23,24)25)18(28-15)16-11-34-12-26-16/h3-12H,1-2H3,(H2,27,29,32)/p+1
InChIKeyKOPGUEBCCPCMJS-UHFFFAOYSA-O
XLogP4.15
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 69020872) is [6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is CC(C)(NC(=O)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1)c1ccccc1.
What is the InChIKey of [6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is KOPGUEBCCPCMJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18F3N5O3S/c1-21(2,13-6-4-3-5-7-13)29-20(32)27-14-8-9-15-17(10-14)30(33-19(31)22(23,24)25)18(28-15)16-11-34-12-26-16/h3-12H,1-2H3,(H2,27,29,32)/p+1.
What are the key properties of [6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?
[6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 490.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-phenylpropan-2-ylcarbamoylamino)-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69020872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).