2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C18H16FN3OS2 — CID 17319852

IUPAC2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCCCc2ccccc2)s1)c1ccccc1F
InChIInChI=1S/C18H16FN3OS2/c19-15-11-5-4-10-14(15)16(23)20-17-21-22-18(25-17)24-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,20,21,23)
InChIKeyUHMGCMMIYHIXDR-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.65
Rot. Bonds7

About 2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17319852) has the molecular formula C18H16FN3OS2 and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID17319852
Molecular FormulaC18H16FN3OS2
Molecular Weight373.48 g/mol
Exact Mass373.07
IUPAC Name2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCCCc2ccccc2)s1)c1ccccc1F
InChIInChI=1S/C18H16FN3OS2/c19-15-11-5-4-10-14(15)16(23)20-17-21-22-18(25-17)24-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,20,21,23)
InChIKeyUHMGCMMIYHIXDR-UHFFFAOYSA-N
XLogP4.65
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide
CID 17321823
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454
2,2-dimethyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17320877
4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319561
(E)-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17320582
2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320539
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 42448591
5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 17320867
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
N-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 43814560
2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320813
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17321788

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 17319852) is 2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCCCc2ccccc2)s1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is UHMGCMMIYHIXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS2/c19-15-11-5-4-10-14(15)16(23)20-17-21-22-18(25-17)24-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H,20,21,23).
What are the key properties of 2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 373.48 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17319852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).