2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid

C18H21BrFN7O3S — CID 68595974

IUPAC2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)n1nnc(-c2nnc(NCCCOc3cc(F)ccc3Br)s2)n1
InChIInChI=1S/C18H21BrFN7O3S/c1-18(2,3)13(16(28)29)27-25-14(22-26-27)15-23-24-17(31-15)21-7-4-8-30-12-9-10(20)5-6-11(12)19/h5-6,9,13H,4,7-8H2,1-3H3,(H,21,24)(H,28,29)
InChIKeyMBBHUTDBTPLZAQ-UHFFFAOYSA-N
MW514.38 g/mol
LogP3.65
Rot. Bonds9

About 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid

2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 68595974) has the molecular formula C18H21BrFN7O3S and a molecular weight of 514.38 g/mol. Its IUPAC name is 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID68595974
Molecular FormulaC18H21BrFN7O3S
Molecular Weight514.38 g/mol
Exact Mass513.06
IUPAC Name2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)n1nnc(-c2nnc(NCCCOc3cc(F)ccc3Br)s2)n1
InChIInChI=1S/C18H21BrFN7O3S/c1-18(2,3)13(16(28)29)27-25-14(22-26-27)15-23-24-17(31-15)21-7-4-8-30-12-9-10(20)5-6-11(12)19/h5-6,9,13H,4,7-8H2,1-3H3,(H,21,24)(H,28,29)
InChIKeyMBBHUTDBTPLZAQ-UHFFFAOYSA-N
XLogP3.65
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propoxy]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 59321674
2-[5-[5-[3-[2-bromo-5-(trifluoromethyl)phenoxy]propylsulfanyl]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]acetic acid
CID 59321703
tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate
CID 116659251
2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-2H-tetrazol-3-yl]acetic acid
CID 163812764
4-(2-bromo-4-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 19202223
2-(2-bromo-5-fluorophenoxy)acetamide
CID 81494596
6-(2-bromo-5-fluorophenoxy)hexan-1-ol
CID 103867953
5-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propylamino)pentanamide
CID 102983576
2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 43077866
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
4-(2-bromo-4-fluorophenoxy)butan-2-one
CID 60666649
4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 62450936

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid (CID 68595974) is 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)n1nnc(-c2nnc(NCCCOc3cc(F)ccc3Br)s2)n1.
What is the InChIKey of 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is MBBHUTDBTPLZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN7O3S/c1-18(2,3)13(16(28)29)27-25-14(22-26-27)15-23-24-17(31-15)21-7-4-8-30-12-9-10(20)5-6-11(12)19/h5-6,9,13H,4,7-8H2,1-3H3,(H,21,24)(H,28,29).
What are the key properties of 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid?
2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 514.38 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[3-(2-bromo-5-fluorophenoxy)propylamino]-1,3,4-thiadiazol-2-yl]tetrazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68595974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).