N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide

C13H11BrFN3OS2 — CID 42805790

IUPACN-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nnc(SCc2ccc(Br)cc2F)s1)C1CC1
InChIInChI=1S/C13H11BrFN3OS2/c14-9-4-3-8(10(15)5-9)6-20-13-18-17-12(21-13)16-11(19)7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17,19)
InChIKeyUJPALLWVXUOYJO-UHFFFAOYSA-N
MW388.29 g/mol
LogP4.08
Rot. Bonds5

About N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide

N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (PubChem CID 42805790) has the molecular formula C13H11BrFN3OS2 and a molecular weight of 388.29 g/mol. Its IUPAC name is N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
PubChem CID42805790
Molecular FormulaC13H11BrFN3OS2
Molecular Weight388.29 g/mol
Exact Mass386.95
IUPAC NameN-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nnc(SCc2ccc(Br)cc2F)s1)C1CC1
InChIInChI=1S/C13H11BrFN3OS2/c14-9-4-3-8(10(15)5-9)6-20-13-18-17-12(21-13)16-11(19)7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17,19)
InChIKeyUJPALLWVXUOYJO-UHFFFAOYSA-N
XLogP4.08
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
CID 42805536
(2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
CID 93126133
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 8800522
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689609
N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 1462681
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689643
N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 42805533
N-[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121029141
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100685419
5-bromo-2-chloro-N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100537532
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 4142881
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 75413098

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (CID 42805790) is N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is O=C(Nc1nnc(SCc2ccc(Br)cc2F)s1)C1CC1.
What is the InChIKey of N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is UJPALLWVXUOYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3OS2/c14-9-4-3-8(10(15)5-9)6-20-13-18-17-12(21-13)16-11(19)7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17,19).
What are the key properties of N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 388.29 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 42805790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).