2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

C21H21F3N4O2S — CID 4883076

IUPAC2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESCSc1nc2ccccc2n1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C21H21F3N4O2S/c1-31-20-26-15-4-2-3-5-18(15)28(20)13-19(29)25-16-12-14(21(22,23)24)6-7-17(16)27-8-10-30-11-9-27/h2-7,12H,8-11,13H2,1H3,(H,25,29)
InChIKeyGYVBLXJFRHMUOO-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.25
Rot. Bonds5

About 2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 4883076) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID4883076
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESCSc1nc2ccccc2n1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C21H21F3N4O2S/c1-31-20-26-15-4-2-3-5-18(15)28(20)13-19(29)25-16-12-14(21(22,23)24)6-7-17(16)27-8-10-30-11-9-27/h2-7,12H,8-11,13H2,1H3,(H,25,29)
InChIKeyGYVBLXJFRHMUOO-UHFFFAOYSA-N
XLogP4.25
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (CID 4883076) is 2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is CSc1nc2ccccc2n1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of 2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GYVBLXJFRHMUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-31-20-26-15-4-2-3-5-18(15)28(20)13-19(29)25-16-12-14(21(22,23)24)6-7-17(16)27-8-10-30-11-9-27/h2-7,12H,8-11,13H2,1H3,(H,25,29).
What are the key properties of 2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 450.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylbenzimidazol-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4883076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).