ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate

C26H24FN7O3S — CID 68750584

IUPACethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2nnc(N3CCC4(C=C(c5ccc(F)cc5)c5ccccc5O4)CC3)s2)n1
InChIInChI=1S/C26H24FN7O3S/c1-2-36-22(35)16-34-31-23(28-32-34)24-29-30-25(38-24)33-13-11-26(12-14-33)15-20(17-7-9-18(27)10-8-17)19-5-3-4-6-21(19)37-26/h3-10,15H,2,11-14,16H2,1H3
InChIKeyFEVODRXDYDSOSH-UHFFFAOYSA-N
MW533.59 g/mol
LogP3.76
Rot. Bonds6

About ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate

ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate (PubChem CID 68750584) has the molecular formula C26H24FN7O3S and a molecular weight of 533.59 g/mol. Its IUPAC name is ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate
PubChem CID68750584
Molecular FormulaC26H24FN7O3S
Molecular Weight533.59 g/mol
Exact Mass533.16
IUPAC Nameethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2nnc(N3CCC4(C=C(c5ccc(F)cc5)c5ccccc5O4)CC3)s2)n1
InChIInChI=1S/C26H24FN7O3S/c1-2-36-22(35)16-34-31-23(28-32-34)24-29-30-25(38-24)33-13-11-26(12-14-33)15-20(17-7-9-18(27)10-8-17)19-5-3-4-6-21(19)37-26/h3-10,15H,2,11-14,16H2,1H3
InChIKeyFEVODRXDYDSOSH-UHFFFAOYSA-N
XLogP3.76
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate 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 ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate (CID 68750584) is ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(-c2nnc(N3CCC4(C=C(c5ccc(F)cc5)c5ccccc5O4)CC3)s2)n1.
What is the InChIKey of ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate?
The InChIKey is FEVODRXDYDSOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O3S/c1-2-36-22(35)16-34-31-23(28-32-34)24-29-30-25(38-24)33-13-11-26(12-14-33)15-20(17-7-9-18(27)10-8-17)19-5-3-4-6-21(19)37-26/h3-10,15H,2,11-14,16H2,1H3.
What are the key properties of ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate?
ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate has a molecular weight of 533.59 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[5-[4-(4-fluorophenyl)spiro[chromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetate is sourced from PubChem (CID 68750584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).