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

C25H24N6O3S — CID 59569033

IUPAC1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCNC(=O)NCc4ccccc4)C(=O)SC3)ccc21
InChIInChI=1S/C25H24N6O3S/c1-30-21-10-9-18(14-19(21)28-23(30)22-8-5-13-34-22)20-16-35-25(33)31(29-20)12-11-26-24(32)27-15-17-6-3-2-4-7-17/h2-10,13-14H,11-12,15-16H2,1H3,(H2,26,27,32)
InChIKeyMSMWBWRHSFWANJ-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.21
Rot. Bonds7

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

1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea (PubChem CID 59569033) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea
PubChem CID59569033
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCNC(=O)NCc4ccccc4)C(=O)SC3)ccc21
InChIInChI=1S/C25H24N6O3S/c1-30-21-10-9-18(14-19(21)28-23(30)22-8-5-13-34-22)20-16-35-25(33)31(29-20)12-11-26-24(32)27-15-17-6-3-2-4-7-17/h2-10,13-14H,11-12,15-16H2,1H3,(H2,26,27,32)
InChIKeyMSMWBWRHSFWANJ-UHFFFAOYSA-N
XLogP4.21
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
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 1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea?
The IUPAC name of 1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea (CID 59569033) is 1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea?
The canonical SMILES for 1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea is Cn1c(-c2ccco2)nc2cc(C3=NN(CCNC(=O)NCc4ccccc4)C(=O)SC3)ccc21.
What is the InChIKey of 1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea?
The InChIKey is MSMWBWRHSFWANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-30-21-10-9-18(14-19(21)28-23(30)22-8-5-13-34-22)20-16-35-25(33)31(29-20)12-11-26-24(32)27-15-17-6-3-2-4-7-17/h2-10,13-14H,11-12,15-16H2,1H3,(H2,26,27,32).
What are the key properties of 1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea?
1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea has a molecular weight of 488.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]urea is sourced from PubChem (CID 59569033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).