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

C24H21N5O3S — CID 59569019

IUPACN-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCNC(=O)c4ccccc4)C(=O)SC3)ccc21
InChIInChI=1S/C24H21N5O3S/c1-28-20-10-9-17(14-18(20)26-22(28)21-8-5-13-32-21)19-15-33-24(31)29(27-19)12-11-25-23(30)16-6-3-2-4-7-16/h2-10,13-14H,11-12,15H2,1H3,(H,25,30)
InChIKeyIDXQAGDKCYARIL-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.14
Rot. Bonds6

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

N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide (PubChem CID 59569019) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 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]benzamide.

Molecular Properties

Compound NameN-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide
PubChem CID59569019
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC NameN-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCNC(=O)c4ccccc4)C(=O)SC3)ccc21
InChIInChI=1S/C24H21N5O3S/c1-28-20-10-9-17(14-18(20)26-22(28)21-8-5-13-32-21)19-15-33-24(31)29(27-19)12-11-25-23(30)16-6-3-2-4-7-16/h2-10,13-14H,11-12,15H2,1H3,(H,25,30)
InChIKeyIDXQAGDKCYARIL-UHFFFAOYSA-N
XLogP4.14
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.14
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]benzamide?
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]benzamide (CID 59569019) is N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide.
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]benzamide?
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]benzamide is Cn1c(-c2ccco2)nc2cc(C3=NN(CCNC(=O)c4ccccc4)C(=O)SC3)ccc21.
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]benzamide?
The InChIKey is IDXQAGDKCYARIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-28-20-10-9-17(14-18(20)26-22(28)21-8-5-13-32-21)19-15-33-24(31)29(27-19)12-11-25-23(30)16-6-3-2-4-7-16/h2-10,13-14H,11-12,15H2,1H3,(H,25,30).
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]benzamide?
N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide has a molecular weight of 459.53 g/mol, XLogP of 4.14, 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]benzamide is sourced from PubChem (CID 59569019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).