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

C24H26F2N4O5S — CID 126688259

IUPAC3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCS(O)(O)CC1)c1cccc(C(F)F)c1
InChIInChI=1S/C24H26F2N4O5S/c25-22(26)15-2-1-3-16(12-15)23(32)28-24-27-19-13-18(29-8-9-35-14-21(29)31)4-5-20(19)30(24)17-6-10-36(33,34)11-7-17/h1-5,12-13,17,22,33-34H,6-11,14H2,(H,27,28,32)
InChIKeyBTBZYMZEONIHAQ-UHFFFAOYSA-N
MW520.56 g/mol
LogP4.67
Rot. Bonds5

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

3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688259) has the molecular formula C24H26F2N4O5S and a molecular weight of 520.56 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688259
Molecular FormulaC24H26F2N4O5S
Molecular Weight520.56 g/mol
Exact Mass520.16
IUPAC Name3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCS(O)(O)CC1)c1cccc(C(F)F)c1
InChIInChI=1S/C24H26F2N4O5S/c25-22(26)15-2-1-3-16(12-15)23(32)28-24-27-19-13-18(29-8-9-35-14-21(29)31)4-5-20(19)30(24)17-6-10-36(33,34)11-7-17/h1-5,12-13,17,22,33-34H,6-11,14H2,(H,27,28,32)
InChIKeyBTBZYMZEONIHAQ-UHFFFAOYSA-N
XLogP4.67
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688259) is 3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCS(O)(O)CC1)c1cccc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is BTBZYMZEONIHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O5S/c25-22(26)15-2-1-3-16(12-15)23(32)28-24-27-19-13-18(29-8-9-35-14-21(29)31)4-5-20(19)30(24)17-6-10-36(33,34)11-7-17/h1-5,12-13,17,22,33-34H,6-11,14H2,(H,27,28,32).
What are the key properties of 3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 520.56 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(1,1-dihydroxythian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).