N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide

C19H17ClFN3O2S2 — CID 18864548

IUPACN-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide
SMILESCCC(Oc1ccc(F)cc1)C(=O)Nc1nnc(SCc2ccccc2Cl)s1
InChIInChI=1S/C19H17ClFN3O2S2/c1-2-16(26-14-9-7-13(21)8-10-14)17(25)22-18-23-24-19(28-18)27-11-12-5-3-4-6-15(12)20/h3-10,16H,2,11H2,1H3,(H,22,23,25)
InChIKeyYQAJCNXQXOYPOL-UHFFFAOYSA-N
MW437.95 g/mol
LogP5.42
Rot. Bonds8

About N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide

N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide (PubChem CID 18864548) has the molecular formula C19H17ClFN3O2S2 and a molecular weight of 437.95 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide
PubChem CID18864548
Molecular FormulaC19H17ClFN3O2S2
Molecular Weight437.95 g/mol
Exact Mass437.04
IUPAC NameN-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide
SMILESCCC(Oc1ccc(F)cc1)C(=O)Nc1nnc(SCc2ccccc2Cl)s1
InChIInChI=1S/C19H17ClFN3O2S2/c1-2-16(26-14-9-7-13(21)8-10-14)17(25)22-18-23-24-19(28-18)27-11-12-5-3-4-6-15(12)20/h3-10,16H,2,11H2,1H3,(H,22,23,25)
InChIKeyYQAJCNXQXOYPOL-UHFFFAOYSA-N
XLogP5.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.42
H-Bond Donors ≤ 51
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

(2S)-2-(4-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 1252669
2-(4-fluorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133184293
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)butanamide
CID 133184399
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide
CID 3327645
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
2-(2-chlorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133160961
(2S)-2-(4-fluorophenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 35042968
2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219396
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxybutanamide
CID 133235269
(2S)-2-(4-methoxyphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100601405
N-(2-chlorophenyl)-2-(4-fluorophenoxy)butanamide
CID 46771035
2-(4-ethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133235749

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide (CID 18864548) is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide is CCC(Oc1ccc(F)cc1)C(=O)Nc1nnc(SCc2ccccc2Cl)s1.
What is the InChIKey of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide?
The InChIKey is YQAJCNXQXOYPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O2S2/c1-2-16(26-14-9-7-13(21)8-10-14)17(25)22-18-23-24-19(28-18)27-11-12-5-3-4-6-15(12)20/h3-10,16H,2,11H2,1H3,(H,22,23,25).
What are the key properties of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide?
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide has a molecular weight of 437.95 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)butanamide is sourced from PubChem (CID 18864548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).