2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid

C17H16F3N7O3S — CID 58539886

IUPAC2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cnc(N3CCN(c4ccccc4OC(F)(F)F)CC3)s2)n1
InChIInChI=1S/C17H16F3N7O3S/c18-17(19,20)30-12-4-2-1-3-11(12)25-5-7-26(8-6-25)16-21-9-13(31-16)15-22-24-27(23-15)10-14(28)29/h1-4,9H,5-8,10H2,(H,28,29)
InChIKeyURCLOCGROUZCKO-UHFFFAOYSA-N
MW455.42 g/mol
LogP2.11
Rot. Bonds6

About 2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid

2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid (PubChem CID 58539886) has the molecular formula C17H16F3N7O3S and a molecular weight of 455.42 g/mol. Its IUPAC name is 2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
PubChem CID58539886
Molecular FormulaC17H16F3N7O3S
Molecular Weight455.42 g/mol
Exact Mass455.10
IUPAC Name2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cnc(N3CCN(c4ccccc4OC(F)(F)F)CC3)s2)n1
InChIInChI=1S/C17H16F3N7O3S/c18-17(19,20)30-12-4-2-1-3-11(12)25-5-7-26(8-6-25)16-21-9-13(31-16)15-22-24-27(23-15)10-14(28)29/h1-4,9H,5-8,10H2,(H,28,29)
InChIKeyURCLOCGROUZCKO-UHFFFAOYSA-N
XLogP2.11
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
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-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 88569790
tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
CID 58539750
2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58564333
2-[5-[2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58043000
2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid
CID 58539929
2-[5-[2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 46871505
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-[5-[2-(5-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid;2-[5-[2-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid;2-[5-[2-[5-(1,1-difluoroethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid;2-[5-[2-(5-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid;2-[5-[2-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 157215908
2-(5-phenyltetrazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 51284749
2-[5-[5-[5-(1,1-difluoroethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 58564322
1-methyl-4-[2-(trifluoromethoxy)phenyl]piperazine
CID 167238583

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid (CID 58539886) is 2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2cnc(N3CCN(c4ccccc4OC(F)(F)F)CC3)s2)n1.
What is the InChIKey of 2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The InChIKey is URCLOCGROUZCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O3S/c18-17(19,20)30-12-4-2-1-3-11(12)25-5-7-26(8-6-25)16-21-9-13(31-16)15-22-24-27(23-15)10-14(28)29/h1-4,9H,5-8,10H2,(H,28,29).
What are the key properties of 2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid has a molecular weight of 455.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 58539886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).