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

C21H16FN3OS — CID 25187638

IUPACN-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(Nc2nnc(COc3ccc(-c4ccccc4)cc3)s2)cc1
InChIInChI=1S/C21H16FN3OS/c22-17-8-10-18(11-9-17)23-21-25-24-20(27-21)14-26-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-13H,14H2,(H,23,25)
InChIKeyNXGKONREHKSJFX-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.67
Rot. Bonds6

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

N-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 25187638) has the molecular formula C21H16FN3OS and a molecular weight of 377.44 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID25187638
Molecular FormulaC21H16FN3OS
Molecular Weight377.44 g/mol
Exact Mass377.10
IUPAC NameN-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(Nc2nnc(COc3ccc(-c4ccccc4)cc3)s2)cc1
InChIInChI=1S/C21H16FN3OS/c22-17-8-10-18(11-9-17)23-21-25-24-20(27-21)14-26-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-13H,14H2,(H,23,25)
InChIKeyNXGKONREHKSJFX-UHFFFAOYSA-N
XLogP5.67
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(2-Fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
CID 949458
1-(2-Fluorophenyl)-3-(5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl)urea
CID 950184
1-(4-Fluorophenyl)-3-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]urea
CID 1389244
5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10477295
s-Triazole-2-thiol, 5-(4-biphenylyloxymethyl)-1-phenyl-
CID 1256243
4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24792218
1-{5-[(2,4-Dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3-(4-methylphenyl)urea
CID 1418650
5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10477293
1-[(2Z)-5-{[4-(butan-2-yl)phenoxy]methyl}-1,3,4-thiadiazol-2(3H)-ylidene]-3-(2-methoxyphenyl)urea
CID 3340305
5-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10906220
N-phenyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-thiadiazol-2-amine
CID 166635118
1-(2-Fluorophenyl)-3-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]urea
CID 1335539

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 25187638) is N-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is Fc1ccc(Nc2nnc(COc3ccc(-c4ccccc4)cc3)s2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NXGKONREHKSJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3OS/c22-17-8-10-18(11-9-17)23-21-25-24-20(27-21)14-26-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-13H,14H2,(H,23,25).
What are the key properties of N-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine?
N-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 377.44 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 25187638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).