N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

C14H16FN3OS2 — CID 4305235

IUPACN-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCc2cccc(F)c2)s1
InChIInChI=1S/C14H16FN3OS2/c1-14(2,3)11(19)16-12-17-18-13(21-12)20-8-9-5-4-6-10(15)7-9/h4-7H,8H2,1-3H3,(H,16,17,19)
InChIKeyDLGJPVGBRQIVMQ-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.95
Rot. Bonds4

About N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide

N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 4305235) has the molecular formula C14H16FN3OS2 and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID4305235
Molecular FormulaC14H16FN3OS2
Molecular Weight325.43 g/mol
Exact Mass325.07
IUPAC NameN-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nnc(SCc2cccc(F)c2)s1
InChIInChI=1S/C14H16FN3OS2/c1-14(2,3)11(19)16-12-17-18-13(21-12)20-8-9-5-4-6-10(15)7-9/h4-7H,8H2,1-3H3,(H,16,17,19)
InChIKeyDLGJPVGBRQIVMQ-UHFFFAOYSA-N
XLogP3.95
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (CID 4305235) is N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nnc(SCc2cccc(F)c2)s1.
What is the InChIKey of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is DLGJPVGBRQIVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS2/c1-14(2,3)11(19)16-12-17-18-13(21-12)20-8-9-5-4-6-10(15)7-9/h4-7H,8H2,1-3H3,(H,16,17,19).
What are the key properties of N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 325.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 4305235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).