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

C25H23N5O3S — CID 59569045

IUPACN-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCCNC(=O)c4ccccc4)C(=O)SC3)ccc21
InChIInChI=1S/C25H23N5O3S/c1-29-21-11-10-18(15-19(21)27-23(29)22-9-5-14-33-22)20-16-34-25(32)30(28-20)13-6-12-26-24(31)17-7-3-2-4-8-17/h2-5,7-11,14-15H,6,12-13,16H2,1H3,(H,26,31)
InChIKeyVEVSZDGRUCERCV-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.53
Rot. Bonds7

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

N-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide (PubChem CID 59569045) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide
PubChem CID59569045
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCCNC(=O)c4ccccc4)C(=O)SC3)ccc21
InChIInChI=1S/C25H23N5O3S/c1-29-21-11-10-18(15-19(21)27-23(29)22-9-5-14-33-22)20-16-34-25(32)30(28-20)13-6-12-26-24(31)17-7-3-2-4-8-17/h2-5,7-11,14-15H,6,12-13,16H2,1H3,(H,26,31)
InChIKeyVEVSZDGRUCERCV-UHFFFAOYSA-N
XLogP4.53
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
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 N-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide?
The IUPAC name of N-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide (CID 59569045) is N-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide.
What is the SMILES notation for N-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide?
The canonical SMILES for N-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide is Cn1c(-c2ccco2)nc2cc(C3=NN(CCCNC(=O)c4ccccc4)C(=O)SC3)ccc21.
What is the InChIKey of N-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide?
The InChIKey is VEVSZDGRUCERCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-29-21-11-10-18(15-19(21)27-23(29)22-9-5-14-33-22)20-16-34-25(32)30(28-20)13-6-12-26-24(31)17-7-3-2-4-8-17/h2-5,7-11,14-15H,6,12-13,16H2,1H3,(H,26,31).
What are the key properties of N-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide?
N-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide has a molecular weight of 473.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]benzamide is sourced from PubChem (CID 59569045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).