[5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate

C20H22ClN7O3S — CID 91192241

IUPAC[5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate
SMILESCCCC(=O)On1nnc(-c2nnc(N3CCC4(CCc5c(Cl)cccc5O4)CC3)s2)n1
InChIInChI=1S/C20H22ClN7O3S/c1-2-4-16(29)31-28-25-17(22-26-28)18-23-24-19(32-18)27-11-9-20(10-12-27)8-7-13-14(21)5-3-6-15(13)30-20/h3,5-6H,2,4,7-12H2,1H3
InChIKeyHRLIGUIHFVEYFT-UHFFFAOYSA-N
MW475.96 g/mol
LogP2.96
Rot. Bonds5

About [5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate

[5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate (PubChem CID 91192241) has the molecular formula C20H22ClN7O3S and a molecular weight of 475.96 g/mol. Its IUPAC name is [5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate.

Molecular Properties

Compound Name[5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate
PubChem CID91192241
Molecular FormulaC20H22ClN7O3S
Molecular Weight475.96 g/mol
Exact Mass475.12
IUPAC Name[5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate
SMILESCCCC(=O)On1nnc(-c2nnc(N3CCC4(CCc5c(Cl)cccc5O4)CC3)s2)n1
InChIInChI=1S/C20H22ClN7O3S/c1-2-4-16(29)31-28-25-17(22-26-28)18-23-24-19(32-18)27-11-9-20(10-12-27)8-7-13-14(21)5-3-6-15(13)30-20/h3,5-6H,2,4,7-12H2,1H3
InChIKeyHRLIGUIHFVEYFT-UHFFFAOYSA-N
XLogP2.96
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.96
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate?
The IUPAC name of [5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate (CID 91192241) is [5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate.
What is the SMILES notation for [5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate?
The canonical SMILES for [5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate is CCCC(=O)On1nnc(-c2nnc(N3CCC4(CCc5c(Cl)cccc5O4)CC3)s2)n1.
What is the InChIKey of [5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate?
The InChIKey is HRLIGUIHFVEYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O3S/c1-2-4-16(29)31-28-25-17(22-26-28)18-23-24-19(32-18)27-11-9-20(10-12-27)8-7-13-14(21)5-3-6-15(13)30-20/h3,5-6H,2,4,7-12H2,1H3.
What are the key properties of [5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate?
[5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate has a molecular weight of 475.96 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl] butanoate is sourced from PubChem (CID 91192241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).