1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea

C25H23FN6O3S — CID 68643725

IUPAC1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCCNC(=O)Nc4cccc(F)c4)C(=O)SC3)ccc21
InChIInChI=1S/C25H23FN6O3S/c1-31-21-9-8-16(13-19(21)29-23(31)22-7-3-12-35-22)20-15-36-25(34)32(30-20)11-4-10-27-24(33)28-18-6-2-5-17(26)14-18/h2-3,5-9,12-14H,4,10-11,15H2,1H3,(H2,27,28,33)
InChIKeyMDXWUSWEWLLMIJ-UHFFFAOYSA-N
MW506.56 g/mol
LogP5.06
Rot. Bonds7

About 1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea

1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea (PubChem CID 68643725) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea
PubChem CID68643725
Molecular FormulaC25H23FN6O3S
Molecular Weight506.56 g/mol
Exact Mass506.15
IUPAC Name1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCCNC(=O)Nc4cccc(F)c4)C(=O)SC3)ccc21
InChIInChI=1S/C25H23FN6O3S/c1-31-21-9-8-16(13-19(21)29-23(31)22-7-3-12-35-22)20-15-36-25(34)32(30-20)11-4-10-27-24(33)28-18-6-2-5-17(26)14-18/h2-3,5-9,12-14H,4,10-11,15H2,1H3,(H2,27,28,33)
InChIKeyMDXWUSWEWLLMIJ-UHFFFAOYSA-N
XLogP5.06
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea (CID 68643725) is 1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea is Cn1c(-c2ccco2)nc2cc(C3=NN(CCCNC(=O)Nc4cccc(F)c4)C(=O)SC3)ccc21.
What is the InChIKey of 1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea?
The InChIKey is MDXWUSWEWLLMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c1-31-21-9-8-16(13-19(21)29-23(31)22-7-3-12-35-22)20-15-36-25(34)32(30-20)11-4-10-27-24(33)28-18-6-2-5-17(26)14-18/h2-3,5-9,12-14H,4,10-11,15H2,1H3,(H2,27,28,33).
What are the key properties of 1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea?
1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea has a molecular weight of 506.56 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]urea is sourced from PubChem (CID 68643725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).