3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

C28H37N5O3S — CID 46124511

About 3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 46124511) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 g/mol. Its IUPAC name is 3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
• PubChem CID: 46124511
• Molecular Formula: C28H37N5O3S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.26
• IUPAC Name: 3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
• SMILES: CCC(C)N(CCC(=O)N1CCN(c2ccc(OC)cc2)CC1)c1nc(Cc2cccc(OC)c2)ns1
• InChI: InChI=1S/C28H37N5O3S/c1-5-21(2)33(28-29-26(30-37-28)20-22-7-6-8-25(19-22)36-4)14-13-27(34)32-17-15-31(16-18-32)23-9-11-24(35-3)12-10-23/h6-12,19,21H,5,13-18,20H2,1-4H3
• InChIKey: ZDLNNXYSTOZZOE-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 71.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 46124511) is 3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is CCC(C)N(CCC(=O)N1CCN(c2ccc(OC)cc2)CC1)c1nc(Cc2cccc(OC)c2)ns1.

What is the InChIKey of 3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?

The InChIKey is ZDLNNXYSTOZZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3S/c1-5-21(2)33(28-29-26(30-37-28)20-22-7-6-8-25(19-22)36-4)14-13-27(34)32-17-15-31(16-18-32)23-9-11-24(35-3)12-10-23/h6-12,19,21H,5,13-18,20H2,1-4H3.

What are the key properties of 3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?

3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 523.70 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46124511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).