N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide

C23H25F3N4O2S — CID 143021897

IUPACN-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SN(C)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCOCC2)cc1
InChIInChI=1S/C23H25F3N4O2S/c1-15(31)27-17-3-6-19(7-4-17)33-29(2)18-5-8-21-20(13-18)28-22(23(24,25)26)30(21)14-16-9-11-32-12-10-16/h3-8,13,16H,9-12,14H2,1-2H3,(H,27,31)
InChIKeyNIWOPKBYJWOERE-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.58
Rot. Bonds6

About N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide

N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide (PubChem CID 143021897) has the molecular formula C23H25F3N4O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
PubChem CID143021897
Molecular FormulaC23H25F3N4O2S
Molecular Weight478.54 g/mol
Exact Mass478.17
IUPAC NameN-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SN(C)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCOCC2)cc1
InChIInChI=1S/C23H25F3N4O2S/c1-15(31)27-17-3-6-19(7-4-17)33-29(2)18-5-8-21-20(13-18)28-22(23(24,25)26)30(21)14-16-9-11-32-12-10-16/h3-8,13,16H,9-12,14H2,1-2H3,(H,27,31)
InChIKeyNIWOPKBYJWOERE-UHFFFAOYSA-N
XLogP5.58
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
CID 143022243
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide
CID 159468711
2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid
CID 150951193
2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143203870
N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane
CID 143022280
[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea
CID 90921357
N-[3-hydroxy-4-[[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 11478105
N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
CID 143022021
N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
CID 143204100
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
CID 143022011

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide (CID 143021897) is N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SN(C)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCOCC2)cc1.
What is the InChIKey of N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide?
The InChIKey is NIWOPKBYJWOERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2S/c1-15(31)27-17-3-6-19(7-4-17)33-29(2)18-5-8-21-20(13-18)28-22(23(24,25)26)30(21)14-16-9-11-32-12-10-16/h3-8,13,16H,9-12,14H2,1-2H3,(H,27,31).
What are the key properties of N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide?
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide has a molecular weight of 478.54 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide is sourced from PubChem (CID 143021897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).