3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol

C16H28N4O3S — CID 21447842

IUPAC3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol
SMILESCCCCOC1CCC(c2nnc([N+]3([O-])CN(C)CC3O)s2)CC1
InChIInChI=1S/C16H28N4O3S/c1-3-4-9-23-13-7-5-12(6-8-13)15-17-18-16(24-15)20(22)11-19(2)10-14(20)21/h12-14,21H,3-11H2,1-2H3
InChIKeyJSUREWNUEBDRBM-UHFFFAOYSA-N
MW356.49 g/mol
LogP2.41
Rot. Bonds6

About 3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol

3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol (PubChem CID 21447842) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol.

Molecular Properties

Compound Name3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol
PubChem CID21447842
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Name3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol
SMILESCCCCOC1CCC(c2nnc([N+]3([O-])CN(C)CC3O)s2)CC1
InChIInChI=1S/C16H28N4O3S/c1-3-4-9-23-13-7-5-12(6-8-13)15-17-18-16(24-15)20(22)11-19(2)10-14(20)21/h12-14,21H,3-11H2,1-2H3
InChIKeyJSUREWNUEBDRBM-UHFFFAOYSA-N
XLogP2.41
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol?
The IUPAC name of 3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol (CID 21447842) is 3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol.
What is the SMILES notation for 3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol?
The canonical SMILES for 3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol is CCCCOC1CCC(c2nnc([N+]3([O-])CN(C)CC3O)s2)CC1.
What is the InChIKey of 3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol?
The InChIKey is JSUREWNUEBDRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-3-4-9-23-13-7-5-12(6-8-13)15-17-18-16(24-15)20(22)11-19(2)10-14(20)21/h12-14,21H,3-11H2,1-2H3.
What are the key properties of 3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol?
3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol has a molecular weight of 356.49 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol is sourced from PubChem (CID 21447842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).