5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one

C17H22N6O2S — CID 139311683

IUPAC5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C3=NN/C(=N/CCCN4CCOCC4)SC3)cc2[nH]1
InChIInChI=1S/C17H22N6O2S/c24-16-19-13-3-2-12(10-14(13)20-16)15-11-26-17(22-21-15)18-4-1-5-23-6-8-25-9-7-23/h2-3,10H,1,4-9,11H2,(H,18,22)(H2,19,20,24)
InChIKeyWZGCYZWYBAYLIT-UHFFFAOYSA-N
MW374.47 g/mol
LogP0.98
Rot. Bonds5

About 5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one

5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 139311683) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID139311683
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C3=NN/C(=N/CCCN4CCOCC4)SC3)cc2[nH]1
InChIInChI=1S/C17H22N6O2S/c24-16-19-13-3-2-12(10-14(13)20-16)15-11-26-17(22-21-15)18-4-1-5-23-6-8-25-9-7-23/h2-3,10H,1,4-9,11H2,(H,18,22)(H2,19,20,24)
InChIKeyWZGCYZWYBAYLIT-UHFFFAOYSA-N
XLogP0.98
TPSA97.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one (CID 139311683) is 5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C3=NN/C(=N/CCCN4CCOCC4)SC3)cc2[nH]1.
What is the InChIKey of 5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is WZGCYZWYBAYLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c24-16-19-13-3-2-12(10-14(13)20-16)15-11-26-17(22-21-15)18-4-1-5-23-6-8-25-9-7-23/h2-3,10H,1,4-9,11H2,(H,18,22)(H2,19,20,24).
What are the key properties of 5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 374.47 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-morpholin-4-ylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 139311683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).