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

C17H21BrFN3OS2 — CID 93126133

IUPAC(2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
SMILESCCCC[C@H](CC)C(=O)Nc1nnc(SCc2ccc(Br)cc2F)s1
InChIInChI=1S/C17H21BrFN3OS2/c1-3-5-6-11(4-2)15(23)20-16-21-22-17(25-16)24-10-12-7-8-13(18)9-14(12)19/h7-9,11H,3-6,10H2,1-2H3,(H,20,21,23)/t11-/m0/s1
InChIKeyPXADUUCVJLIXDF-NSHDSACASA-N
MW446.41 g/mol
LogP5.89
Rot. Bonds9

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

(2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide (PubChem CID 93126133) has the molecular formula C17H21BrFN3OS2 and a molecular weight of 446.41 g/mol. Its IUPAC name is (2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide.

Molecular Properties

Compound Name(2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
PubChem CID93126133
Molecular FormulaC17H21BrFN3OS2
Molecular Weight446.41 g/mol
Exact Mass445.03
IUPAC Name(2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
SMILESCCCC[C@H](CC)C(=O)Nc1nnc(SCc2ccc(Br)cc2F)s1
InChIInChI=1S/C17H21BrFN3OS2/c1-3-5-6-11(4-2)15(23)20-16-21-22-17(25-16)24-10-12-7-8-13(18)9-14(12)19/h7-9,11H,3-6,10H2,1-2H3,(H,20,21,23)/t11-/m0/s1
InChIKeyPXADUUCVJLIXDF-NSHDSACASA-N
XLogP5.89
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 55.89
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 (2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide with MolForge

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Related Compounds

N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 42805790
2-ethyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40833553
N-(2-amino-4-bromophenyl)-2-ethylhexanamide
CID 43130493
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-ethylhexanamide
CID 2914170
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
CID 17320498
N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 42805533
2-butoxy-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864518
N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2191850
(2S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
CID 7322467
2-(4-bromo-2-fluorophenoxy)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2701531
4-tert-butyl-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3315489
N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
CID 42805536

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide?
The IUPAC name of (2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide (CID 93126133) is (2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide.
What is the SMILES notation for (2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide?
The canonical SMILES for (2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide is CCCC[C@H](CC)C(=O)Nc1nnc(SCc2ccc(Br)cc2F)s1.
What is the InChIKey of (2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide?
The InChIKey is PXADUUCVJLIXDF-NSHDSACASA-N. The full InChI is InChI=1S/C17H21BrFN3OS2/c1-3-5-6-11(4-2)15(23)20-16-21-22-17(25-16)24-10-12-7-8-13(18)9-14(12)19/h7-9,11H,3-6,10H2,1-2H3,(H,20,21,23)/t11-/m0/s1.
What are the key properties of (2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide?
(2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide has a molecular weight of 446.41 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide is sourced from PubChem (CID 93126133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).