N-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine

C22H26FN3OS — CID 53240975

IUPACN-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCN(Cc1ccccc1F)c1nnc(-c2cc(C)c(OC)c(C)c2)s1
InChIInChI=1S/C22H26FN3OS/c1-5-6-11-26(14-17-9-7-8-10-19(17)23)22-25-24-21(28-22)18-12-15(2)20(27-4)16(3)13-18/h7-10,12-13H,5-6,11,14H2,1-4H3
InChIKeyWLOBRNNAJURQSA-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.78
Rot. Bonds8

About N-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine

N-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 53240975) has the molecular formula C22H26FN3OS and a molecular weight of 399.54 g/mol. Its IUPAC name is N-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID53240975
Molecular FormulaC22H26FN3OS
Molecular Weight399.54 g/mol
Exact Mass399.18
IUPAC NameN-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCN(Cc1ccccc1F)c1nnc(-c2cc(C)c(OC)c(C)c2)s1
InChIInChI=1S/C22H26FN3OS/c1-5-6-11-26(14-17-9-7-8-10-19(17)23)22-25-24-21(28-22)18-12-15(2)20(27-4)16(3)13-18/h7-10,12-13H,5-6,11,14H2,1-4H3
InChIKeyWLOBRNNAJURQSA-UHFFFAOYSA-N
XLogP5.78
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine (CID 53240975) is N-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine is CCCCN(Cc1ccccc1F)c1nnc(-c2cc(C)c(OC)c(C)c2)s1.
What is the InChIKey of N-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is WLOBRNNAJURQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS/c1-5-6-11-26(14-17-9-7-8-10-19(17)23)22-25-24-21(28-22)18-12-15(2)20(27-4)16(3)13-18/h7-10,12-13H,5-6,11,14H2,1-4H3.
What are the key properties of N-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
N-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 399.54 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(2-fluorophenyl)methyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 53240975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).