2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C16H14F2N6O2S3 — CID 4086502

IUPAC2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)c1nnc(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3F)s2)s1
InChIInChI=1S/C16H14F2N6O2S3/c1-7(2)13-21-22-14(28-13)19-10(25)6-27-16-24-23-15(29-16)20-12(26)11-8(17)4-3-5-9(11)18/h3-5,7H,6H2,1-2H3,(H,19,22,25)(H,20,23,26)
InChIKeyVYQQKQRTCJBIFF-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.77
Rot. Bonds7

About 2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4086502) has the molecular formula C16H14F2N6O2S3 and a molecular weight of 456.53 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID4086502
Molecular FormulaC16H14F2N6O2S3
Molecular Weight456.53 g/mol
Exact Mass456.03
IUPAC Name2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)c1nnc(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3F)s2)s1
InChIInChI=1S/C16H14F2N6O2S3/c1-7(2)13-21-22-14(28-13)19-10(25)6-27-16-24-23-15(29-16)20-12(26)11-8(17)4-3-5-9(11)18/h3-5,7H,6H2,1-2H3,(H,19,22,25)(H,20,23,26)
InChIKeyVYQQKQRTCJBIFF-UHFFFAOYSA-N
XLogP3.77
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide with MolForge

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Related Compounds

N,N'-[sulfanediylbis(Ethane-2,1-Diyl-1,3,4-Thiadiazole-5,2-Diyl)]bis(2-Phenylacetamide)
CID 3372016
N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 821478
Bcr-abl Inhibitor II
CID 3320547
N-(5-benzyl-1,3,4-thiadiazol-2-yl)benzamide
CID 816787
3-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3669135
2-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 878365
3-fluoro-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 3152692
2-fluoro-N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3733180
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 685639
N-(5-Methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 569553
N-[5-[2-[[2-(5-Amino-1,3,4-thiadiazol-2-yl)ethyl]thio]ethyl]-1,3,4-thiadiazol-2-yl]-benzeneacetamide
CID 60153262
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 569586

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 4086502) is 2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CC(C)c1nnc(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3F)s2)s1.
What is the InChIKey of 2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is VYQQKQRTCJBIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6O2S3/c1-7(2)13-21-22-14(28-13)19-10(25)6-27-16-24-23-15(29-16)20-12(26)11-8(17)4-3-5-9(11)18/h3-5,7H,6H2,1-2H3,(H,19,22,25)(H,20,23,26).
What are the key properties of 2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 456.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4086502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).