N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C19H19F3N4OS — CID 55522966

IUPACN-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1nc2ccccc2n1CCCNC(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H19F3N4OS/c1-13-25-15-5-2-3-6-16(15)26(13)10-4-9-23-17(27)12-28-18-8-7-14(11-24-18)19(20,21)22/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,23,27)
InChIKeyWRDJOEUKJIPWFF-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.06
Rot. Bonds7

About N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 55522966) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID55522966
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC NameN-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1nc2ccccc2n1CCCNC(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H19F3N4OS/c1-13-25-15-5-2-3-6-16(15)26(13)10-4-9-23-17(27)12-28-18-8-7-14(11-24-18)19(20,21)22/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,23,27)
InChIKeyWRDJOEUKJIPWFF-UHFFFAOYSA-N
XLogP4.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 55340390
N-(2-phenylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 17440632
2-(methylamino)-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide;hydrochloride
CID 120703538
3-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]propanoic acid
CID 119140122
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 55340316
3-(4-chlorophenyl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
CID 51336912
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 55451342
N-(3-quinolin-8-yloxypropyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 56534857
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 47082344
1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 110894452
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-thiophen-2-ylacetamide
CID 51711691
ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
CID 110292029

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 55522966) is N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is Cc1nc2ccccc2n1CCCNC(=O)CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is WRDJOEUKJIPWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c1-13-25-15-5-2-3-6-16(15)26(13)10-4-9-23-17(27)12-28-18-8-7-14(11-24-18)19(20,21)22/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,23,27).
What are the key properties of N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 408.45 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 55522966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).