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

C18H18ClN7O3S — CID 46871420

IUPAC2-[5-[5-(5-chlorospiro[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(CCc5c(Cl)cccc5O4)CC3)s2)n1
InChIInChI=1S/C18H18ClN7O3S/c19-12-2-1-3-13-11(12)4-5-18(29-13)6-8-25(9-7-18)17-22-21-16(30-17)15-20-24-26(23-15)10-14(27)28/h1-3H,4-10H2,(H,27,28)
InChIKeyAXMOLBLFTAUXGI-UHFFFAOYSA-N
MW447.91 g/mol
LogP2.29
Rot. Bonds4

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

2-[5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid (PubChem CID 46871420) has the molecular formula C18H18ClN7O3S and a molecular weight of 447.91 g/mol. Its IUPAC name is 2-[5-[5-(5-chlorospiro[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-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
PubChem CID46871420
Molecular FormulaC18H18ClN7O3S
Molecular Weight447.91 g/mol
Exact Mass447.09
IUPAC Name2-[5-[5-(5-chlorospiro[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(CCc5c(Cl)cccc5O4)CC3)s2)n1
InChIInChI=1S/C18H18ClN7O3S/c19-12-2-1-3-13-11(12)4-5-18(29-13)6-8-25(9-7-18)17-22-21-16(30-17)15-20-24-26(23-15)10-14(27)28/h1-3H,4-10H2,(H,27,28)
InChIKeyAXMOLBLFTAUXGI-UHFFFAOYSA-N
XLogP2.29
TPSA119.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.91
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid 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 2-[5-[5-(5-chlorospiro[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-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid (CID 46871420) is 2-[5-[5-(5-chlorospiro[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-chlorospiro[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-chlorospiro[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(CCc5c(Cl)cccc5O4)CC3)s2)n1.
What is the InChIKey of 2-[5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?
The InChIKey is AXMOLBLFTAUXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O3S/c19-12-2-1-3-13-11(12)4-5-18(29-13)6-8-25(9-7-18)17-22-21-16(30-17)15-20-24-26(23-15)10-14(27)28/h1-3H,4-10H2,(H,27,28).
What are the key properties of 2-[5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid?
2-[5-[5-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid has a molecular weight of 447.91 g/mol, XLogP of 2.29, 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-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 46871420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).