3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole

C30H27Cl3N5O4S2- — CID 68770896

About 3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole

3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (PubChem CID 68770896) has the molecular formula C30H27Cl3N5O4S2- and a molecular weight of 692.07 g/mol. Its IUPAC name is 3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.

Molecular Properties

• Compound Name: 3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
• PubChem CID: 68770896
• Molecular Formula: C30H27Cl3N5O4S2-
• Molecular Weight: 692.07 g/mol
• Exact Mass: 690.06
• IUPAC Name: 3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
• SMILES: O=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCCCC1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
• InChI: InChI=1S/C30H28Cl3N5O4S2/c31-21-10-11-22(27(18-21)38(44(41)42)28-25(35-43-36-28)16-19-7-3-1-4-8-19)29(39)34-26(30(40)37-13-5-2-6-14-37)17-20-9-12-23(32)24(33)15-20/h1,3-4,7-12,15,18,26H,2,5-6,13-14,16-17H2,(H,34,39)(H,41,42)/p-1
• InChIKey: AAXAWXRLFBDQOK-UHFFFAOYSA-M
• XLogP: 6.37
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.07
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?

The IUPAC name of 3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (CID 68770896) is 3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.

What is the SMILES notation for 3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?

The canonical SMILES for 3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is O=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCCCC1)c1ccc(Cl)cc1N(c1nsnc1Cc1ccccc1)S(=O)[O-].

What is the InChIKey of 3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?

The InChIKey is AAXAWXRLFBDQOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28Cl3N5O4S2/c31-21-10-11-22(27(18-21)38(44(41)42)28-25(35-43-36-28)16-19-7-3-1-4-8-19)29(39)34-26(30(40)37-13-5-2-6-14-37)17-20-9-12-23(32)24(33)15-20/h1,3-4,7-12,15,18,26H,2,5-6,13-14,16-17H2,(H,34,39)(H,41,42)/p-1.

What are the key properties of 3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?

3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole has a molecular weight of 692.07 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-[5-chloro-2-[[3-(3,4-dichlorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 68770896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).