(4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole

C22H19ClN4Se2 — CID 56659292

IUPAC(4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESCc1ccc(-c2nn[se]c2[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C22H19ClN4Se2/c1-13-5-7-15(8-6-13)20-22(29-27-24-20)19(14-9-11-16(23)12-10-14)17-3-2-4-18-21(17)25-26-28-18/h5-12,17,19H,2-4H2,1H3/t17-,19-/m0/s1
InChIKeyWMNROGZVZSYGOC-HKUYNNGSSA-N
MW532.80 g/mol
LogP4.26
Rot. Bonds4

About (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole

(4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (PubChem CID 56659292) has the molecular formula C22H19ClN4Se2 and a molecular weight of 532.80 g/mol. Its IUPAC name is (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.

Molecular Properties

Compound Name(4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
PubChem CID56659292
Molecular FormulaC22H19ClN4Se2
Molecular Weight532.80 g/mol
Exact Mass533.96
IUPAC Name(4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
SMILESCc1ccc(-c2nn[se]c2[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1
InChIInChI=1S/C22H19ClN4Se2/c1-13-5-7-15(8-6-13)20-22(29-27-24-20)19(14-9-11-16(23)12-10-14)17-3-2-4-18-21(17)25-26-28-18/h5-12,17,19H,2-4H2,1H3/t17-,19-/m0/s1
InChIKeyWMNROGZVZSYGOC-HKUYNNGSSA-N
XLogP4.26
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.80
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The IUPAC name of (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole (CID 56659292) is (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole.
What is the SMILES notation for (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The canonical SMILES for (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is Cc1ccc(-c2nn[se]c2[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1.
What is the InChIKey of (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
The InChIKey is WMNROGZVZSYGOC-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H19ClN4Se2/c1-13-5-7-15(8-6-13)20-22(29-27-24-20)19(14-9-11-16(23)12-10-14)17-3-2-4-18-21(17)25-26-28-18/h5-12,17,19H,2-4H2,1H3/t17-,19-/m0/s1.
What are the key properties of (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole?
(4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole has a molecular weight of 532.80 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(R)-(4-chlorophenyl)-[4-(4-methylphenyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole is sourced from PubChem (CID 56659292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).