[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate

C21H25N5O4S — CID 21404817

IUPAC[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate
SMILESCN1CC(OC(=O)COc2ccc(C#N)cc2)[N+]([O-])(c2nnc(C3CCCCC3)s2)C1
InChIInChI=1S/C21H25N5O4S/c1-25-12-18(30-19(27)13-29-17-9-7-15(11-22)8-10-17)26(28,14-25)21-24-23-20(31-21)16-5-3-2-4-6-16/h7-10,16,18H,2-6,12-14H2,1H3
InChIKeyISSUQLGKDWLSIS-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.11
Rot. Bonds6

About [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate

[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate (PubChem CID 21404817) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate
PubChem CID21404817
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate
SMILESCN1CC(OC(=O)COc2ccc(C#N)cc2)[N+]([O-])(c2nnc(C3CCCCC3)s2)C1
InChIInChI=1S/C21H25N5O4S/c1-25-12-18(30-19(27)13-29-17-9-7-15(11-22)8-10-17)26(28,14-25)21-24-23-20(31-21)16-5-3-2-4-6-16/h7-10,16,18H,2-6,12-14H2,1H3
InChIKeyISSUQLGKDWLSIS-UHFFFAOYSA-N
XLogP3.11
TPSA111.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenoxy)-N-cycloheptyl-N-methylacetamide
CID 43409230
3-[5-(4-butoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-3-oxidoimidazolidin-3-ium-4-ol
CID 21447842
4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 94021811
[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] 4-chlorobenzoate
CID 21440097
methyl 2-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]phenoxy]acetate
CID 15391223
2-(4-chlorophenoxy)-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753488
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 16572065
1-methyl-3-[5-(3-methylcyclopentyl)-1,3,4-thiadiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-ol
CID 21447825
1-[2-(4-cyanophenoxy)ethyl]-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)urea
CID 167923716
cyclohexyl 2-[4-(4-carbamoyl-2-piperidin-4-yl-1,3-thiazol-5-yl)phenoxy]acetate
CID 67644124
2-(4-cyanophenoxy)-N-cyclopropyl-N-methylacetamide
CID 43243621
(2-amino-2-oxoethyl) 2-(4-cyanophenoxy)acetate
CID 2098514

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate (CID 21404817) is [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate is CN1CC(OC(=O)COc2ccc(C#N)cc2)[N+]([O-])(c2nnc(C3CCCCC3)s2)C1.
What is the InChIKey of [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate?
The InChIKey is ISSUQLGKDWLSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-25-12-18(30-19(27)13-29-17-9-7-15(11-22)8-10-17)26(28,14-25)21-24-23-20(31-21)16-5-3-2-4-6-16/h7-10,16,18H,2-6,12-14H2,1H3.
What are the key properties of [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate?
[3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate has a molecular weight of 443.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 21404817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).