N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride

C28H37Cl3N4OS — CID 86589869

About N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride (PubChem CID 86589869) has the molecular formula C28H37Cl3N4OS and a molecular weight of 584.06 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
• PubChem CID: 86589869
• Molecular Formula: C28H37Cl3N4OS
• Molecular Weight: 584.06 g/mol
• Exact Mass: 582.18
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
• SMILES: CN(C[C@@H](CCN1CCC(N2CCCN(C)C2=S)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.Cl
• InChI: InChI=1S/C28H36Cl2N4OS.ClH/c1-31-14-6-15-34(28(31)36)24-12-17-33(18-13-24)16-11-23(22-9-10-25(29)26(30)19-22)20-32(2)27(35)21-7-4-3-5-8-21;/h3-5,7-10,19,23-24H,6,11-18,20H2,1-2H3;1H/t23-;/m1./s1
• InChIKey: QDLLTXFZINZMJX-GNAFDRTKSA-N
• XLogP: 6.05
• TPSA: 30.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.06
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?

The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride (CID 86589869) is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride.

What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?

The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride is CN(C[C@@H](CCN1CCC(N2CCCN(C)C2=S)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.Cl.

What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?

The InChIKey is QDLLTXFZINZMJX-GNAFDRTKSA-N. The full InChI is InChI=1S/C28H36Cl2N4OS.ClH/c1-31-14-6-15-34(28(31)36)24-12-17-33(18-13-24)16-11-23(22-9-10-25(29)26(30)19-22)20-32(2)27(35)21-7-4-3-5-8-21;/h3-5,7-10,19,23-24H,6,11-18,20H2,1-2H3;1H/t23-;/m1./s1.

What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride?

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride has a molecular weight of 584.06 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 86589869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).