N'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide

C18H16FN5O2S2 — CID 2125159

IUPACN'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H16FN5O2S2/c19-14-8-6-13(7-9-14)16(26)22-21-15(25)11-27-18-24-23-17(28-18)20-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23)(H,21,25)(H,22,26)
InChIKeyAYDFWSNFWHMGLN-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.84
Rot. Bonds7

About N'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide

N'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide (PubChem CID 2125159) has the molecular formula C18H16FN5O2S2 and a molecular weight of 417.49 g/mol. Its IUPAC name is N'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
PubChem CID2125159
Molecular FormulaC18H16FN5O2S2
Molecular Weight417.49 g/mol
Exact Mass417.07
IUPAC NameN'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H16FN5O2S2/c19-14-8-6-13(7-9-14)16(26)22-21-15(25)11-27-18-24-23-17(28-18)20-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23)(H,21,25)(H,22,26)
InChIKeyAYDFWSNFWHMGLN-UHFFFAOYSA-N
XLogP2.84
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Bcr-abl Inhibitor II
CID 3320547
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-4-fluoro-benzamide
CID 1462686
N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2-fluorobenzohydrazide
CID 9104181
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2-fluoro-benzamide
CID 1470434
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2,4-difluoro-benzamide
CID 1470444
2-Fluoro-N-[5-(2-oxo-2-piperidin-1-yl-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 1470475
N-(5-(3-fluorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 4573026
N-[5-[(4-fluorobenzyl)-methyl-sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 16023027
4-Fluoro-N-(5-{[(4-fluorophenyl)methyl](methyl)sulfamoyl}-1,3,4-thiadiazol-2-YL)benzamide
CID 16023029
N-{5-[Benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-4-fluorobenzamide
CID 22518165
N-{5-[Benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-fluorobenzamide
CID 22518169

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide (CID 2125159) is N'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide is O=C(CSc1nnc(NCc2ccccc2)s1)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of N'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide?
The InChIKey is AYDFWSNFWHMGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2S2/c19-14-8-6-13(7-9-14)16(26)22-21-15(25)11-27-18-24-23-17(28-18)20-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23)(H,21,25)(H,22,26).
What are the key properties of N'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide?
N'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide has a molecular weight of 417.49 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 2125159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).