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

C21H21N5O3S — CID 68713513

IUPACN-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide
SMILESCC(NC(=O)C1CC1)N1N=C(c2ccc3c(c2)nc(-c2ccco2)n3C)CSC1=O
InChIInChI=1S/C21H21N5O3S/c1-12(22-20(27)13-5-6-13)26-21(28)30-11-16(24-26)14-7-8-17-15(10-14)23-19(25(17)2)18-4-3-9-29-18/h3-4,7-10,12-13H,5-6,11H2,1-2H3,(H,22,27)
InChIKeyZTHYHRIQHZVDSQ-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.58
Rot. Bonds5

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

N-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide (PubChem CID 68713513) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide
PubChem CID68713513
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide
SMILESCC(NC(=O)C1CC1)N1N=C(c2ccc3c(c2)nc(-c2ccco2)n3C)CSC1=O
InChIInChI=1S/C21H21N5O3S/c1-12(22-20(27)13-5-6-13)26-21(28)30-11-16(24-26)14-7-8-17-15(10-14)23-19(25(17)2)18-4-3-9-29-18/h3-4,7-10,12-13H,5-6,11H2,1-2H3,(H,22,27)
InChIKeyZTHYHRIQHZVDSQ-UHFFFAOYSA-N
XLogP3.58
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.58
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-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide (CID 68713513) is N-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide is CC(NC(=O)C1CC1)N1N=C(c2ccc3c(c2)nc(-c2ccco2)n3C)CSC1=O.
What is the InChIKey of N-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide?
The InChIKey is ZTHYHRIQHZVDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-12(22-20(27)13-5-6-13)26-21(28)30-11-16(24-26)14-7-8-17-15(10-14)23-19(25(17)2)18-4-3-9-29-18/h3-4,7-10,12-13H,5-6,11H2,1-2H3,(H,22,27).
What are the key properties of N-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide?
N-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 423.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 68713513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).