[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate

C23H34N4O5S — CID 21404838

IUPAC[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate
SMILESCCCOc1ccccc1OC(C)CC(=O)OC1CN(C)C[N+]1([O-])c1nnc(C(C)(C)C)s1
InChIInChI=1S/C23H34N4O5S/c1-7-12-30-17-10-8-9-11-18(17)31-16(2)13-20(28)32-19-14-26(6)15-27(19,29)22-25-24-21(33-22)23(3,4)5/h8-11,16,19H,7,12-15H2,1-6H3
InChIKeyHOQVACFBRSYJNV-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.06
Rot. Bonds9

About [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate

[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate (PubChem CID 21404838) has the molecular formula C23H34N4O5S and a molecular weight of 478.62 g/mol. Its IUPAC name is [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate.

Molecular Properties

Compound Name[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate
PubChem CID21404838
Molecular FormulaC23H34N4O5S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate
SMILESCCCOc1ccccc1OC(C)CC(=O)OC1CN(C)C[N+]1([O-])c1nnc(C(C)(C)C)s1
InChIInChI=1S/C23H34N4O5S/c1-7-12-30-17-10-8-9-11-18(17)31-16(2)13-20(28)32-19-14-26(6)15-27(19,29)22-25-24-21(33-22)23(3,4)5/h8-11,16,19H,7,12-15H2,1-6H3
InChIKeyHOQVACFBRSYJNV-UHFFFAOYSA-N
XLogP4.06
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.06
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

N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-(2-propoxyphenoxy)acetamide
CID 18093750
2-(2-propoxyphenoxy)hexanoic acid
CID 113373450
4-(2-ethoxyphenoxy)pentan-2-one
CID 64698334
2-methyl-2-(2-propoxyphenyl)propanoic acid
CID 104662391
4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one
CID 113438515
2-(2-propoxyphenoxy)hexadecanoic acid
CID 175401560
3-methyl-2-(2-propoxyphenyl)butanoic acid
CID 104662401
2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
CID 15369029
1-tert-butyl-2-pentan-2-yloxybenzene
CID 107888354
2-(2-nitrophenoxy)-N-(4-propoxyphenyl)propanamide
CID 4943938
(1,4-dimethylpiperazin-2-yl)-(2-propoxyphenyl)methanone
CID 104659366
2-amino-3,3,3-trifluoro-2-methyl-1-(2-propoxyphenyl)propan-1-one
CID 116592907

Frequently Asked Questions

What is the IUPAC name of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate?
The IUPAC name of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate (CID 21404838) is [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate.
What is the SMILES notation for [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate?
The canonical SMILES for [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate is CCCOc1ccccc1OC(C)CC(=O)OC1CN(C)C[N+]1([O-])c1nnc(C(C)(C)C)s1.
What is the InChIKey of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate?
The InChIKey is HOQVACFBRSYJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5S/c1-7-12-30-17-10-8-9-11-18(17)31-16(2)13-20(28)32-19-14-26(6)15-27(19,29)22-25-24-21(33-22)23(3,4)5/h8-11,16,19H,7,12-15H2,1-6H3.
What are the key properties of [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate?
[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate has a molecular weight of 478.62 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate is sourced from PubChem (CID 21404838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).