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

C17H14BrF2N3OS2 — CID 24988576

IUPAC3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nncs1)C(c1cc(F)cc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C17H14BrF2N3OS2/c1-17(2,15(24)22-16-23-21-8-25-16)14(12-3-4-13(18)26-12)9-5-10(19)7-11(20)6-9/h3-8,14H,1-2H3,(H,22,23,24)
InChIKeyITBNGYIPVYYUFF-UHFFFAOYSA-N
MW458.35 g/mol
LogP5.44
Rot. Bonds5

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

3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 24988576) has the molecular formula C17H14BrF2N3OS2 and a molecular weight of 458.35 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID24988576
Molecular FormulaC17H14BrF2N3OS2
Molecular Weight458.35 g/mol
Exact Mass456.97
IUPAC Name3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nncs1)C(c1cc(F)cc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C17H14BrF2N3OS2/c1-17(2,15(24)22-16-23-21-8-25-16)14(12-3-4-13(18)26-12)9-5-10(19)7-11(20)6-9/h3-8,14H,1-2H3,(H,22,23,24)
InChIKeyITBNGYIPVYYUFF-UHFFFAOYSA-N
XLogP5.44
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide 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 3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 24988576) is 3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide is CC(C)(C(=O)Nc1nncs1)C(c1cc(F)cc(F)c1)c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is ITBNGYIPVYYUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N3OS2/c1-17(2,15(24)22-16-23-21-8-25-16)14(12-3-4-13(18)26-12)9-5-10(19)7-11(20)6-9/h3-8,14H,1-2H3,(H,22,23,24).
What are the key properties of 3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-(5-bromothiophen-2-yl)-3-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 458.35 g/mol, XLogP of 5.44, 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-(3,5-difluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 24988576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).