4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine

C25H19FN3OS+ — CID 24789828

IUPAC4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine
SMILESCOc1ccc2ccccc2c1-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1
InChIInChI=1S/C25H19FN3OS/c1-30-22-16-11-17-7-5-6-10-21(17)23(22)24-29(20-14-12-18(26)13-15-20)28-25(31-24)27-19-8-3-2-4-9-19/h2-16H,1H3,(H,27,28)/q+1
InChIKeyNZVLBXMXHOSFQR-UHFFFAOYSA-N
MW428.51 g/mol
LogP6.13
Rot. Bonds5

About 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine

4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine (PubChem CID 24789828) has the molecular formula C25H19FN3OS+ and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine
PubChem CID24789828
Molecular FormulaC25H19FN3OS+
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine
SMILESCOc1ccc2ccccc2c1-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1
InChIInChI=1S/C25H19FN3OS/c1-30-22-16-11-17-7-5-6-10-21(17)23(22)24-29(20-14-12-18(26)13-15-20)28-25(31-24)27-19-8-3-2-4-9-19/h2-16H,1H3,(H,27,28)/q+1
InChIKeyNZVLBXMXHOSFQR-UHFFFAOYSA-N
XLogP6.13
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 10477295
CID 10477295
CID 2906385
CID 2906385
CID 4320918
CID 4320918
CID 24789692
CID 24789692
CID 24789700
CID 24789700
CID 24789827
CID 24789827
CID 24792218
CID 24792218
CID 10477293
CID 10477293
CID 399116
CID 399116
CID 24789714
CID 24789714
CID 24789726
CID 24789726
CID 24789730
CID 24789730

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
The IUPAC name of 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine (CID 24789828) is 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
The canonical SMILES for 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine is COc1ccc2ccccc2c1-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
The InChIKey is NZVLBXMXHOSFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN3OS/c1-30-22-16-11-17-7-5-6-10-21(17)23(22)24-29(20-14-12-18(26)13-15-20)28-25(31-24)27-19-8-3-2-4-9-19/h2-16H,1H3,(H,27,28)/q+1.
What are the key properties of 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine?
4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine has a molecular weight of 428.51 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine is sourced from PubChem (CID 24789828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).