tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate

C20H23ClFN7O2S — CID 58539750

IUPACtert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1nnc(-c2cnc(N3CCN(c4cc(F)ccc4Cl)CC3)s2)n1
InChIInChI=1S/C20H23ClFN7O2S/c1-20(2,3)31-17(30)12-29-25-18(24-26-29)16-11-23-19(32-16)28-8-6-27(7-9-28)15-10-13(22)4-5-14(15)21/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyIAVZGLCRAKSZCX-UHFFFAOYSA-N
MW479.97 g/mol
LogP3.26
Rot. Bonds5

About tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate

tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate (PubChem CID 58539750) has the molecular formula C20H23ClFN7O2S and a molecular weight of 479.97 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
PubChem CID58539750
Molecular FormulaC20H23ClFN7O2S
Molecular Weight479.97 g/mol
Exact Mass479.13
IUPAC Nametert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1nnc(-c2cnc(N3CCN(c4cc(F)ccc4Cl)CC3)s2)n1
InChIInChI=1S/C20H23ClFN7O2S/c1-20(2,3)31-17(30)12-29-25-18(24-26-29)16-11-23-19(32-16)28-8-6-27(7-9-28)15-10-13(22)4-5-14(15)21/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyIAVZGLCRAKSZCX-UHFFFAOYSA-N
XLogP3.26
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539905
2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole
CID 58042946
carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole
CID 161312441
2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539886
ethyl 2-[5-[2-[3-methyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
CID 90761720
1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one
CID 58539943
2-[2-(2-chloro-5-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-(2-propyltetrazol-5-yl)-1,3,4-thiadiazole
CID 58042968
methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate
CID 163391609
2-[5-[3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid;2-[2-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]acetic acid
CID 159447810
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
tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate
CID 109450581
1-(3-chloro-4-methoxyphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 7489523

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate (CID 58539750) is tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate is CC(C)(C)OC(=O)Cn1nnc(-c2cnc(N3CCN(c4cc(F)ccc4Cl)CC3)s2)n1.
What is the InChIKey of tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate?
The InChIKey is IAVZGLCRAKSZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN7O2S/c1-20(2,3)31-17(30)12-29-25-18(24-26-29)16-11-23-19(32-16)28-8-6-27(7-9-28)15-10-13(22)4-5-14(15)21/h4-5,10-11H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate?
tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate has a molecular weight of 479.97 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate is sourced from PubChem (CID 58539750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).