5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione

C23H19FN6O2S — CID 134361910

IUPAC5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nc2c(-c3n[nH]c(=S)o3)cc(N3CCOCC3)cc2n1-c1ccnc2cc(F)ccc12
InChIInChI=1S/C23H19FN6O2S/c1-13-26-21-17(22-27-28-23(33)32-22)11-15(29-6-8-31-9-7-29)12-20(21)30(13)19-4-5-25-18-10-14(24)2-3-16(18)19/h2-5,10-12H,6-9H2,1H3,(H,28,33)
InChIKeyREBDMBGLMMERLE-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.57
Rot. Bonds3

About 5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione

5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 134361910) has the molecular formula C23H19FN6O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is 5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID134361910
Molecular FormulaC23H19FN6O2S
Molecular Weight462.51 g/mol
Exact Mass462.13
IUPAC Name5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nc2c(-c3n[nH]c(=S)o3)cc(N3CCOCC3)cc2n1-c1ccnc2cc(F)ccc12
InChIInChI=1S/C23H19FN6O2S/c1-13-26-21-17(22-27-28-23(33)32-22)11-15(29-6-8-31-9-7-29)12-20(21)30(13)19-4-5-25-18-10-14(24)2-3-16(18)19/h2-5,10-12H,6-9H2,1H3,(H,28,33)
InChIKeyREBDMBGLMMERLE-UHFFFAOYSA-N
XLogP4.57
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione (CID 134361910) is 5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione is Cc1nc2c(-c3n[nH]c(=S)o3)cc(N3CCOCC3)cc2n1-c1ccnc2cc(F)ccc12.
What is the InChIKey of 5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is REBDMBGLMMERLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2S/c1-13-26-21-17(22-27-28-23(33)32-22)11-15(29-6-8-31-9-7-29)12-20(21)30(13)19-4-5-25-18-10-14(24)2-3-16(18)19/h2-5,10-12H,6-9H2,1H3,(H,28,33).
What are the key properties of 5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 462.51 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(7-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 134361910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).