N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine

C18H23Cl2N3S2 — CID 118190201

About N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine

N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine (PubChem CID 118190201) has the molecular formula C18H23Cl2N3S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
• PubChem CID: 118190201
• Molecular Formula: C18H23Cl2N3S2
• Molecular Weight: 416.44 g/mol
• Exact Mass: 415.07
• IUPAC Name: N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
• SMILES: CSc1ncc(CN2CCC(N(C)Cc3c(Cl)cccc3Cl)CC2)s1
• InChI: InChI=1S/C18H23Cl2N3S2/c1-22(12-15-16(19)4-3-5-17(15)20)13-6-8-23(9-7-13)11-14-10-21-18(24-2)25-14/h3-5,10,13H,6-9,11-12H2,1-2H3
• InChIKey: RTFNGEGPJXAVLW-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 19.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine?

The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine (CID 118190201) is N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine.

What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine?

The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine is CSc1ncc(CN2CCC(N(C)Cc3c(Cl)cccc3Cl)CC2)s1.

What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine?

The InChIKey is RTFNGEGPJXAVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3S2/c1-22(12-15-16(19)4-3-5-17(15)20)13-6-8-23(9-7-13)11-14-10-21-18(24-2)25-14/h3-5,10,13H,6-9,11-12H2,1-2H3.

What are the key properties of N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine?

N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine has a molecular weight of 416.44 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 118190201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).