2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

C22H26FN5O2S2 — CID 55718760

IUPAC2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCCCCCc1nnc(NC(=O)Cc2csc(NC(=O)c3ccccc3F)n2)s1
InChIInChI=1S/C22H26FN5O2S2/c1-2-3-4-5-6-7-12-19-27-28-22(32-19)25-18(29)13-15-14-31-21(24-15)26-20(30)16-10-8-9-11-17(16)23/h8-11,14H,2-7,12-13H2,1H3,(H,24,26,30)(H,25,28,29)
InChIKeyIDJCRLIIHCSXDU-UHFFFAOYSA-N
MW475.62 g/mol
LogP5.47
Rot. Bonds12

About 2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 55718760) has the molecular formula C22H26FN5O2S2 and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID55718760
Molecular FormulaC22H26FN5O2S2
Molecular Weight475.62 g/mol
Exact Mass475.15
IUPAC Name2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCCCCCc1nnc(NC(=O)Cc2csc(NC(=O)c3ccccc3F)n2)s1
InChIInChI=1S/C22H26FN5O2S2/c1-2-3-4-5-6-7-12-19-27-28-22(32-19)25-18(29)13-15-14-31-21(24-15)26-20(30)16-10-8-9-11-17(16)23/h8-11,14H,2-7,12-13H2,1H3,(H,24,26,30)(H,25,28,29)
InChIKeyIDJCRLIIHCSXDU-UHFFFAOYSA-N
XLogP5.47
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 55551720
N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 43057528
N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide
CID 3099838
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 55645634
N-[4-[2-(4-bromoanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55704203
2-fluoro-N-[4-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 55719953
2-fluoro-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 47730257
2-fluoro-N-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 55704463
2-fluoro-N-[4-[2-oxo-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]-1,3-thiazol-2-yl]benzamide
CID 56557619
2-fluoro-N-[4-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]-propylamino]ethyl]-1,3-thiazol-2-yl]benzamide
CID 55894255
N-[4-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 55704551
3-fluoro-N-[2-[[2-[2-[(2-fluorobenzoyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]-4-methylbenzamide
CID 55706715

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (CID 55718760) is 2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is CCCCCCCCc1nnc(NC(=O)Cc2csc(NC(=O)c3ccccc3F)n2)s1.
What is the InChIKey of 2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is IDJCRLIIHCSXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S2/c1-2-3-4-5-6-7-12-19-27-28-22(32-19)25-18(29)13-15-14-31-21(24-15)26-20(30)16-10-8-9-11-17(16)23/h8-11,14H,2-7,12-13H2,1H3,(H,24,26,30)(H,25,28,29).
What are the key properties of 2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 475.62 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[2-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 55718760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).