3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one

C22H24N4O2S — CID 59569015

IUPAC3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CC4CCCCC4)C(=O)SC3)ccc21
InChIInChI=1S/C22H24N4O2S/c1-25-19-10-9-16(12-17(19)23-21(25)20-8-5-11-28-20)18-14-29-22(27)26(24-18)13-15-6-3-2-4-7-15/h5,8-12,15H,2-4,6-7,13-14H2,1H3
InChIKeyUAENZOSDNHSBRJ-UHFFFAOYSA-N
MW408.53 g/mol
LogP5.29
Rot. Bonds4

About 3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one

3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one (PubChem CID 59569015) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
PubChem CID59569015
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CC4CCCCC4)C(=O)SC3)ccc21
InChIInChI=1S/C22H24N4O2S/c1-25-19-10-9-16(12-17(19)23-21(25)20-8-5-11-28-20)18-14-29-22(27)26(24-18)13-15-6-3-2-4-7-15/h5,8-12,15H,2-4,6-7,13-14H2,1H3
InChIKeyUAENZOSDNHSBRJ-UHFFFAOYSA-N
XLogP5.29
TPSA63.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one (CID 59569015) is 3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one is Cn1c(-c2ccco2)nc2cc(C3=NN(CC4CCCCC4)C(=O)SC3)ccc21.
What is the InChIKey of 3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The InChIKey is UAENZOSDNHSBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-25-19-10-9-16(12-17(19)23-21(25)20-8-5-11-28-20)18-14-29-22(27)26(24-18)13-15-6-3-2-4-7-15/h5,8-12,15H,2-4,6-7,13-14H2,1H3.
What are the key properties of 3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one has a molecular weight of 408.53 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 59569015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).