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

C21H22FN3OS — CID 174634864

IUPACN-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)cc(C)c2)s1
InChIInChI=1S/C21H22FN3OS/c1-4-5-10-25(20(26)17-8-6-7-9-18(17)22)21-24-23-19(27-21)16-12-14(2)11-15(3)13-16/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyAMMVPEPOPFROCS-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.41
Rot. Bonds6

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

N-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (PubChem CID 174634864) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is N-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
PubChem CID174634864
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC NameN-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)cc(C)c2)s1
InChIInChI=1S/C21H22FN3OS/c1-4-5-10-25(20(26)17-8-6-7-9-18(17)22)21-24-23-19(27-21)16-12-14(2)11-15(3)13-16/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyAMMVPEPOPFROCS-UHFFFAOYSA-N
XLogP5.41
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The IUPAC name of N-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (CID 174634864) is N-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)cc(C)c2)s1.
What is the InChIKey of N-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The InChIKey is AMMVPEPOPFROCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-4-5-10-25(20(26)17-8-6-7-9-18(17)22)21-24-23-19(27-21)16-12-14(2)11-15(3)13-16/h6-9,11-13H,4-5,10H2,1-3H3.
What are the key properties of N-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
N-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide has a molecular weight of 383.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 174634864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).