3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride

C24H19ClN4S — CID 57326400

IUPAC3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride
SMILESCl.c1ccc(-n2s/c(=N\Cc3cccnc3)nc2-c2cccc3ccccc23)cc1
InChIInChI=1S/C24H18N4S.ClH/c1-2-11-20(12-3-1)28-23(22-14-6-10-19-9-4-5-13-21(19)22)27-24(29-28)26-17-18-8-7-15-25-16-18;/h1-16H,17H2;1H/b26-24-;
InChIKeyWQJOKNQGUVAJAD-FSKGQQLBSA-N
MW430.96 g/mol
LogP5.67
Rot. Bonds4

About 3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride

3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride (PubChem CID 57326400) has the molecular formula C24H19ClN4S and a molecular weight of 430.96 g/mol. Its IUPAC name is 3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride.

Molecular Properties

Compound Name3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride
PubChem CID57326400
Molecular FormulaC24H19ClN4S
Molecular Weight430.96 g/mol
Exact Mass430.10
IUPAC Name3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride
SMILESCl.c1ccc(-n2s/c(=N\Cc3cccnc3)nc2-c2cccc3ccccc23)cc1
InChIInChI=1S/C24H18N4S.ClH/c1-2-11-20(12-3-1)28-23(22-14-6-10-19-9-4-5-13-21(19)22)27-24(29-28)26-17-18-8-7-15-25-16-18;/h1-16H,17H2;1H/b26-24-;
InChIKeyWQJOKNQGUVAJAD-FSKGQQLBSA-N
XLogP5.67
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride?
The IUPAC name of 3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride (CID 57326400) is 3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride.
What is the SMILES notation for 3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride?
The canonical SMILES for 3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride is Cl.c1ccc(-n2s/c(=N\Cc3cccnc3)nc2-c2cccc3ccccc23)cc1.
What is the InChIKey of 3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride?
The InChIKey is WQJOKNQGUVAJAD-FSKGQQLBSA-N. The full InChI is InChI=1S/C24H18N4S.ClH/c1-2-11-20(12-3-1)28-23(22-14-6-10-19-9-4-5-13-21(19)22)27-24(29-28)26-17-18-8-7-15-25-16-18;/h1-16H,17H2;1H/b26-24-;.
What are the key properties of 3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride?
3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride has a molecular weight of 430.96 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-2-phenyl-N-(pyridin-3-ylmethyl)-1,2,4-thiadiazol-5-imine;hydrochloride is sourced from PubChem (CID 57326400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).