3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

C22H22F2N4O3S — CID 126688327

IUPAC3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCSCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C22H22F2N4O3S/c1-32-10-8-28-18-6-5-16(27-7-9-31-13-19(27)29)12-17(18)25-22(28)26-21(30)15-4-2-3-14(11-15)20(23)24/h2-6,11-12,20H,7-10,13H2,1H3,(H,25,26,30)
InChIKeyYFDAILHLXLFZGP-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.95
Rot. Bonds7

About 3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688327) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688327
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCSCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C22H22F2N4O3S/c1-32-10-8-28-18-6-5-16(27-7-9-31-13-19(27)29)12-17(18)25-22(28)26-21(30)15-4-2-3-14(11-15)20(23)24/h2-6,11-12,20H,7-10,13H2,1H3,(H,25,26,30)
InChIKeyYFDAILHLXLFZGP-UHFFFAOYSA-N
XLogP3.95
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 25190507
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(morpholin-4-yl)thiophene-2-carboxamide
CID 25190539
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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688327) is 3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is CSCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is YFDAILHLXLFZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c1-32-10-8-28-18-6-5-16(27-7-9-31-13-19(27)29)12-17(18)25-22(28)26-21(30)15-4-2-3-14(11-15)20(23)24/h2-6,11-12,20H,7-10,13H2,1H3,(H,25,26,30).
What are the key properties of 3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 460.51 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(2-methylsulfanylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).