N-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide

C21H22FN3O2S — CID 142787546

IUPACN-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide
SMILESCCCc1c(C(=O)NF)cccc1-c1nnc(-c2cc(C)c(OC)c(C)c2)s1
InChIInChI=1S/C21H22FN3O2S/c1-5-7-15-16(19(26)23-22)8-6-9-17(15)21-25-24-20(28-21)14-10-12(2)18(27-4)13(3)11-14/h6,8-11H,5,7H2,1-4H3,(H,23,26)
InChIKeyUQFYJOPJURKLAP-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.06
Rot. Bonds6

About N-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide

N-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide (PubChem CID 142787546) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide.

Molecular Properties

Compound NameN-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide
PubChem CID142787546
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide
SMILESCCCc1c(C(=O)NF)cccc1-c1nnc(-c2cc(C)c(OC)c(C)c2)s1
InChIInChI=1S/C21H22FN3O2S/c1-5-7-15-16(19(26)23-22)8-6-9-17(15)21-25-24-20(28-21)14-10-12(2)18(27-4)13(3)11-14/h6,8-11H,5,7H2,1-4H3,(H,23,26)
InChIKeyUQFYJOPJURKLAP-UHFFFAOYSA-N
XLogP5.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide?
The IUPAC name of N-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide (CID 142787546) is N-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide.
What is the SMILES notation for N-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide?
The canonical SMILES for N-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide is CCCc1c(C(=O)NF)cccc1-c1nnc(-c2cc(C)c(OC)c(C)c2)s1.
What is the InChIKey of N-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide?
The InChIKey is UQFYJOPJURKLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-5-7-15-16(19(26)23-22)8-6-9-17(15)21-25-24-20(28-21)14-10-12(2)18(27-4)13(3)11-14/h6,8-11H,5,7H2,1-4H3,(H,23,26).
What are the key properties of N-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide?
N-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide has a molecular weight of 399.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-propylbenzamide is sourced from PubChem (CID 142787546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).