2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C22H24N6O2S2 — CID 66488362

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 66488362) has the molecular formula C22H24N6O2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 66488362
• Molecular Formula: C22H24N6O2S2
• Molecular Weight: 468.61 g/mol
• Exact Mass: 468.14
• IUPAC Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1cccc(C2=NN(C(=O)CSc3nnc(N)s3)C(c3ccc(N(C)C)cc3)C2)c1
• InChI: InChI=1S/C22H24N6O2S2/c1-27(2)16-9-7-14(8-10-16)19-12-18(15-5-4-6-17(11-15)30-3)26-28(19)20(29)13-31-22-25-24-21(23)32-22/h4-11,19H,12-13H2,1-3H3,(H2,23,24)
• InChIKey: BNSBGURQAYZOFT-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 96.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.61
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 66488362) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1cccc(C2=NN(C(=O)CSc3nnc(N)s3)C(c3ccc(N(C)C)cc3)C2)c1.

What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is BNSBGURQAYZOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S2/c1-27(2)16-9-7-14(8-10-16)19-12-18(15-5-4-6-17(11-15)30-3)26-28(19)20(29)13-31-22-25-24-21(23)32-22/h4-11,19H,12-13H2,1-3H3,(H2,23,24).

What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 468.61 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 66488362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).