2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide

C25H21F3N4OS — CID 4227291

IUPAC2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCc1ccc(Cn2c(SCC(=O)NN=Cc3ccc(C(F)(F)F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C25H21F3N4OS/c1-17-6-8-19(9-7-17)15-32-22-5-3-2-4-21(22)30-24(32)34-16-23(33)31-29-14-18-10-12-20(13-11-18)25(26,27)28/h2-14H,15-16H2,1H3,(H,31,33)
InChIKeyBFLZBKXCHNCHKB-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.65
Rot. Bonds7

About 2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 4227291) has the molecular formula C25H21F3N4OS and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID4227291
Molecular FormulaC25H21F3N4OS
Molecular Weight482.53 g/mol
Exact Mass482.14
IUPAC Name2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCc1ccc(Cn2c(SCC(=O)NN=Cc3ccc(C(F)(F)F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C25H21F3N4OS/c1-17-6-8-19(9-7-17)15-32-22-5-3-2-4-21(22)30-24(32)34-16-23(33)31-29-14-18-10-12-20(13-11-18)25(26,27)28/h2-14H,15-16H2,1H3,(H,31,33)
InChIKeyBFLZBKXCHNCHKB-UHFFFAOYSA-N
XLogP5.65
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 1414560
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135598997
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 5344448
2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6006785
2-(2-methylbenzimidazol-1-yl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 9121382
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 1417747
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 3716572
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135544865
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 135704394
N-[1-(4-hydroxyphenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 4195477
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136750584
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 3333565

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 4227291) is 2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is Cc1ccc(Cn2c(SCC(=O)NN=Cc3ccc(C(F)(F)F)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is BFLZBKXCHNCHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4OS/c1-17-6-8-19(9-7-17)15-32-22-5-3-2-4-21(22)30-24(32)34-16-23(33)31-29-14-18-10-12-20(13-11-18)25(26,27)28/h2-14H,15-16H2,1H3,(H,31,33).
What are the key properties of 2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 482.53 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 4227291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).