5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

C19H23ClN6OS2 — CID 30140334

About 5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 30140334) has the molecular formula C19H23ClN6OS2 and a molecular weight of 451.02 g/mol. Its IUPAC name is 5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

• Compound Name: 5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
• PubChem CID: 30140334
• Molecular Formula: C19H23ClN6OS2
• Molecular Weight: 451.02 g/mol
• Exact Mass: 450.11
• IUPAC Name: 5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
• SMILES: Cc1cc(CN2CCN(Cn3nc(Nc4ccc(C)c(Cl)c4)sc3=S)CC2)on1
• InChI: InChI=1S/C19H23ClN6OS2/c1-13-3-4-15(10-17(13)20)21-18-22-26(19(28)29-18)12-25-7-5-24(6-8-25)11-16-9-14(2)23-27-16/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: UEDOJVGTAMXALD-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 62.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.02
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?

The IUPAC name of 5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (CID 30140334) is 5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.

What is the SMILES notation for 5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?

The canonical SMILES for 5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is Cc1cc(CN2CCN(Cn3nc(Nc4ccc(C)c(Cl)c4)sc3=S)CC2)on1.

What is the InChIKey of 5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?

The InChIKey is UEDOJVGTAMXALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6OS2/c1-13-3-4-15(10-17(13)20)21-18-22-26(19(28)29-18)12-25-7-5-24(6-8-25)11-16-9-14(2)23-27-16/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,21,22).

What are the key properties of 5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?

5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 451.02 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-4-methylanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 30140334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).