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

C23H24F2N4O3S — CID 126688328

IUPAC3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCSCCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C23H24F2N4O3S/c1-33-11-3-8-29-19-7-6-17(28-9-10-32-14-20(28)30)13-18(19)26-23(29)27-22(31)16-5-2-4-15(12-16)21(24)25/h2,4-7,12-13,21H,3,8-11,14H2,1H3,(H,26,27,31)
InChIKeyQRLZDEWQFDPUME-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.34
Rot. Bonds8

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

3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688328) has the molecular formula C23H24F2N4O3S and a molecular weight of 474.53 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688328
Molecular FormulaC23H24F2N4O3S
Molecular Weight474.53 g/mol
Exact Mass474.15
IUPAC Name3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCSCCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C23H24F2N4O3S/c1-33-11-3-8-29-19-7-6-17(28-9-10-32-14-20(28)30)13-18(19)26-23(29)27-22(31)16-5-2-4-15(12-16)21(24)25/h2,4-7,12-13,21H,3,8-11,14H2,1H3,(H,26,27,31)
InChIKeyQRLZDEWQFDPUME-UHFFFAOYSA-N
XLogP4.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688328) is 3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is CSCCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is QRLZDEWQFDPUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3S/c1-33-11-3-8-29-19-7-6-17(28-9-10-32-14-20(28)30)13-18(19)26-23(29)27-22(31)16-5-2-4-15(12-16)21(24)25/h2,4-7,12-13,21H,3,8-11,14H2,1H3,(H,26,27,31).
What are the key properties of 3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 474.53 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).