3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C17H15BrFN3OS2 — CID 24987842

IUPAC3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nncs1)C(c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C17H15BrFN3OS2/c1-17(2,15(23)21-16-22-20-9-24-16)14(12-6-7-13(18)25-12)10-4-3-5-11(19)8-10/h3-9,14H,1-2H3,(H,21,22,23)
InChIKeyWSHLLBJXTXIZFV-UHFFFAOYSA-N
MW440.36 g/mol
LogP5.30
Rot. Bonds5

About 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide

3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 24987842) has the molecular formula C17H15BrFN3OS2 and a molecular weight of 440.36 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID24987842
Molecular FormulaC17H15BrFN3OS2
Molecular Weight440.36 g/mol
Exact Mass438.98
IUPAC Name3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nncs1)C(c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C17H15BrFN3OS2/c1-17(2,15(23)21-16-22-20-9-24-16)14(12-6-7-13(18)25-12)10-4-3-5-11(19)8-10/h3-9,14H,1-2H3,(H,21,22,23)
InChIKeyWSHLLBJXTXIZFV-UHFFFAOYSA-N
XLogP5.30
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.36
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 24987842) is 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide is CC(C)(C(=O)Nc1nncs1)C(c1cccc(F)c1)c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is WSHLLBJXTXIZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3OS2/c1-17(2,15(23)21-16-22-20-9-24-16)14(12-6-7-13(18)25-12)10-4-3-5-11(19)8-10/h3-9,14H,1-2H3,(H,21,22,23).
What are the key properties of 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 440.36 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 24987842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).