N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide

C18H14F2N4O2S2 — CID 3623360

IUPACN-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccccc1
InChIInChI=1S/C18H14F2N4O2S2/c19-12-7-4-8-13(20)15(12)16(26)22-17-23-24-18(28-17)27-10-14(25)21-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,21,25)(H,22,23,26)
InChIKeyFKCAUMCZUBTOGY-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.48
Rot. Bonds7

About N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide

N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide (PubChem CID 3623360) has the molecular formula C18H14F2N4O2S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
PubChem CID3623360
Molecular FormulaC18H14F2N4O2S2
Molecular Weight420.47 g/mol
Exact Mass420.05
IUPAC NameN-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccccc1
InChIInChI=1S/C18H14F2N4O2S2/c19-12-7-4-8-13(20)15(12)16(26)22-17-23-24-18(28-17)27-10-14(25)21-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,21,25)(H,22,23,26)
InChIKeyFKCAUMCZUBTOGY-UHFFFAOYSA-N
XLogP3.48
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
N-(5-{[2-(cyclopropylamino)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 2296044
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1462669
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 1462698
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
2-fluoro-N-(5-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 3318977
N-(5-(3-fluorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 4573026

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide (CID 3623360) is N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide is O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NCc1ccccc1.
What is the InChIKey of N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide?
The InChIKey is FKCAUMCZUBTOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2S2/c19-12-7-4-8-13(20)15(12)16(26)22-17-23-24-18(28-17)27-10-14(25)21-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,21,25)(H,22,23,26).
What are the key properties of N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide?
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide has a molecular weight of 420.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 3623360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).