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

C25H23N5O3S — CID 68643902

IUPACN-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCN2N=C(c3ccc4c(c3)nc(-c3ccco3)n4C)CSC2=O)cc1
InChIInChI=1S/C25H23N5O3S/c1-16-5-7-17(8-6-16)24(31)26-11-12-30-25(32)34-15-20(28-30)18-9-10-21-19(14-18)27-23(29(21)2)22-4-3-13-33-22/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,31)
InChIKeyTZBZTUSEXKHXRA-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.44
Rot. Bonds6

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

N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide (PubChem CID 68643902) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide
PubChem CID68643902
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCN2N=C(c3ccc4c(c3)nc(-c3ccco3)n4C)CSC2=O)cc1
InChIInChI=1S/C25H23N5O3S/c1-16-5-7-17(8-6-16)24(31)26-11-12-30-25(32)34-15-20(28-30)18-9-10-21-19(14-18)27-23(29(21)2)22-4-3-13-33-22/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,31)
InChIKeyTZBZTUSEXKHXRA-UHFFFAOYSA-N
XLogP4.44
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide (CID 68643902) is N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCN2N=C(c3ccc4c(c3)nc(-c3ccco3)n4C)CSC2=O)cc1.
What is the InChIKey of N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide?
The InChIKey is TZBZTUSEXKHXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-16-5-7-17(8-6-16)24(31)26-11-12-30-25(32)34-15-20(28-30)18-9-10-21-19(14-18)27-23(29(21)2)22-4-3-13-33-22/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,31).
What are the key properties of N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide?
N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 473.56 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 68643902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).