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

C24H26F2N4O3S — CID 126688368

IUPAC3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCSCCCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C24H26F2N4O3S/c1-34-12-3-2-9-30-20-8-7-18(29-10-11-33-15-21(29)31)14-19(20)27-24(30)28-23(32)17-6-4-5-16(13-17)22(25)26/h4-8,13-14,22H,2-3,9-12,15H2,1H3,(H,27,28,32)
InChIKeyBSSVDCNHDIAIHD-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.73
Rot. Bonds9

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

3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688368) has the molecular formula C24H26F2N4O3S and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688368
Molecular FormulaC24H26F2N4O3S
Molecular Weight488.56 g/mol
Exact Mass488.17
IUPAC Name3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCSCCCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C24H26F2N4O3S/c1-34-12-3-2-9-30-20-8-7-18(29-10-11-33-15-21(29)31)14-19(20)27-24(30)28-23(32)17-6-4-5-16(13-17)22(25)26/h4-8,13-14,22H,2-3,9-12,15H2,1H3,(H,27,28,32)
InChIKeyBSSVDCNHDIAIHD-UHFFFAOYSA-N
XLogP4.73
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.73
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-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688368) is 3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is CSCCCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is BSSVDCNHDIAIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3S/c1-34-12-3-2-9-30-20-8-7-18(29-10-11-33-15-21(29)31)14-19(20)27-24(30)28-23(32)17-6-4-5-16(13-17)22(25)26/h4-8,13-14,22H,2-3,9-12,15H2,1H3,(H,27,28,32).
What are the key properties of 3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 488.56 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).