N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide

C19H17F3N6O4S — CID 136960912

IUPACN-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide
SMILESCOCCNc1nc(C(=O)NC2(C(F)(F)F)C(=O)Nc3nc4c(C(C)=O)cccc4n32)cs1
InChIInChI=1S/C19H17F3N6O4S/c1-9(29)10-4-3-5-12-13(10)25-16-26-15(31)18(28(12)16,19(20,21)22)27-14(30)11-8-33-17(24-11)23-6-7-32-2/h3-5,8H,6-7H2,1-2H3,(H,23,24)(H,27,30)(H,25,26,31)
InChIKeyQWZVIQRDEOEUMM-UHFFFAOYSA-N
MW482.44 g/mol
LogP2.35
Rot. Bonds7

About N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide

N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide (PubChem CID 136960912) has the molecular formula C19H17F3N6O4S and a molecular weight of 482.44 g/mol. Its IUPAC name is N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide
PubChem CID136960912
Molecular FormulaC19H17F3N6O4S
Molecular Weight482.44 g/mol
Exact Mass482.10
IUPAC NameN-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide
SMILESCOCCNc1nc(C(=O)NC2(C(F)(F)F)C(=O)Nc3nc4c(C(C)=O)cccc4n32)cs1
InChIInChI=1S/C19H17F3N6O4S/c1-9(29)10-4-3-5-12-13(10)25-16-26-15(31)18(28(12)16,19(20,21)22)27-14(30)11-8-33-17(24-11)23-6-7-32-2/h3-5,8H,6-7H2,1-2H3,(H,23,24)(H,27,30)(H,25,26,31)
InChIKeyQWZVIQRDEOEUMM-UHFFFAOYSA-N
XLogP2.35
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide (CID 136960912) is N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide is COCCNc1nc(C(=O)NC2(C(F)(F)F)C(=O)Nc3nc4c(C(C)=O)cccc4n32)cs1.
What is the InChIKey of N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is QWZVIQRDEOEUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O4S/c1-9(29)10-4-3-5-12-13(10)25-16-26-15(31)18(28(12)16,19(20,21)22)27-14(30)11-8-33-17(24-11)23-6-7-32-2/h3-5,8H,6-7H2,1-2H3,(H,23,24)(H,27,30)(H,25,26,31).
What are the key properties of N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide?
N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 482.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-(2-methoxyethylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 136960912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).