[6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate

C22H19F3N5O3S+ — CID 69017704

IUPAC[6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCCN(Cc1ccccc1)C(=O)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C22H18F3N5O3S/c1-2-29(11-14-6-4-3-5-7-14)21(32)27-15-8-9-16-18(10-15)30(33-20(31)22(23,24)25)19(28-16)17-12-34-13-26-17/h3-10,12-13H,2,11H2,1H3,(H,27,32)/p+1
InChIKeyRWQJEJFRGLJZFD-UHFFFAOYSA-O
MW490.49 g/mol
LogP4.15
Rot. Bonds6

About [6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate

[6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69017704) has the molecular formula C22H19F3N5O3S+ and a molecular weight of 490.49 g/mol. Its IUPAC name is [6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID69017704
Molecular FormulaC22H19F3N5O3S+
Molecular Weight490.49 g/mol
Exact Mass490.12
IUPAC Name[6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCCN(Cc1ccccc1)C(=O)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C22H18F3N5O3S/c1-2-29(11-14-6-4-3-5-7-14)21(32)27-15-8-9-16-18(10-15)30(33-20(31)22(23,24)25)19(28-16)17-12-34-13-26-17/h3-10,12-13H,2,11H2,1H3,(H,27,32)/p+1
InChIKeyRWQJEJFRGLJZFD-UHFFFAOYSA-O
XLogP4.15
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
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-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 69017704) is [6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is CCN(Cc1ccccc1)C(=O)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1.
What is the InChIKey of [6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is RWQJEJFRGLJZFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18F3N5O3S/c1-2-29(11-14-6-4-3-5-7-14)21(32)27-15-8-9-16-18(10-15)30(33-20(31)22(23,24)25)19(28-16)17-12-34-13-26-17/h3-10,12-13H,2,11H2,1H3,(H,27,32)/p+1.
What are the key properties of [6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?
[6-[[benzyl(ethyl)carbamoyl]amino]-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, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69017704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).