N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide

C12H11ClFN3OS — CID 82058053

IUPACN-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
SMILESO=C(Nc1nnc(CCCCl)s1)c1cccc(F)c1
InChIInChI=1S/C12H11ClFN3OS/c13-6-2-5-10-16-17-12(19-10)15-11(18)8-3-1-4-9(14)7-8/h1,3-4,7H,2,5-6H2,(H,15,17,18)
InChIKeyAVYWLSPFELJASK-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.10
Rot. Bonds5

About N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide

N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide (PubChem CID 82058053) has the molecular formula C12H11ClFN3OS and a molecular weight of 299.76 g/mol. Its IUPAC name is N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
PubChem CID82058053
Molecular FormulaC12H11ClFN3OS
Molecular Weight299.76 g/mol
Exact Mass299.03
IUPAC NameN-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
SMILESO=C(Nc1nnc(CCCCl)s1)c1cccc(F)c1
InChIInChI=1S/C12H11ClFN3OS/c13-6-2-5-10-16-17-12(19-10)15-11(18)8-3-1-4-9(14)7-8/h1,3-4,7H,2,5-6H2,(H,15,17,18)
InChIKeyAVYWLSPFELJASK-UHFFFAOYSA-N
XLogP3.10
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-fluorobenzamide
CID 7747528
butane;3-fluoro-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 169248406
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 769224
3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1440659
N-[2-[5-[(3-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193496
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 7369821
N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 44616120
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 108732808
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-ethoxybenzamide
CID 108801746
3-amino-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 119679154
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
CID 26197121
3-methyl-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319770

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide (CID 82058053) is N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide is O=C(Nc1nnc(CCCCl)s1)c1cccc(F)c1.
What is the InChIKey of N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The InChIKey is AVYWLSPFELJASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3OS/c13-6-2-5-10-16-17-12(19-10)15-11(18)8-3-1-4-9(14)7-8/h1,3-4,7H,2,5-6H2,(H,15,17,18).
What are the key properties of N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide has a molecular weight of 299.76 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chloropropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 82058053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).