2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid

C18H17ClFN7O3S — CID 58564331

IUPAC2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2nnc(N3CCC4(CC3)CC(F)c3c(Cl)cccc3O4)s2)n1
InChIInChI=1S/C18H17ClFN7O3S/c19-10-2-1-3-12-14(10)11(20)8-18(30-12)4-6-26(7-5-18)17-23-22-16(31-17)15-21-25-27(24-15)9-13(28)29/h1-3,11H,4-9H2,(H,28,29)
InChIKeyWCTZVHMEPCIWPG-UHFFFAOYSA-N
MW465.90 g/mol
LogP2.76
Rot. Bonds4

About 2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid

2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid (PubChem CID 58564331) has the molecular formula C18H17ClFN7O3S and a molecular weight of 465.90 g/mol. Its IUPAC name is 2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
PubChem CID58564331
Molecular FormulaC18H17ClFN7O3S
Molecular Weight465.90 g/mol
Exact Mass465.08
IUPAC Name2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2nnc(N3CCC4(CC3)CC(F)c3c(Cl)cccc3O4)s2)n1
InChIInChI=1S/C18H17ClFN7O3S/c19-10-2-1-3-12-14(10)11(20)8-18(30-12)4-6-26(7-5-18)17-23-22-16(31-17)15-21-25-27(24-15)9-13(28)29/h1-3,11H,4-9H2,(H,28,29)
InChIKeyWCTZVHMEPCIWPG-UHFFFAOYSA-N
XLogP2.76
TPSA119.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.90
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid (CID 58564331) is 2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2nnc(N3CCC4(CC3)CC(F)c3c(Cl)cccc3O4)s2)n1.
What is the InChIKey of 2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?
The InChIKey is WCTZVHMEPCIWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O3S/c19-10-2-1-3-12-14(10)11(20)8-18(30-12)4-6-26(7-5-18)17-23-22-16(31-17)15-21-25-27(24-15)9-13(28)29/h1-3,11H,4-9H2,(H,28,29).
What are the key properties of 2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?
2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid has a molecular weight of 465.90 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(5-chloro-4-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 58564331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).