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

C27H36Cl4N4OS — CID 22137496

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride
SMILESCN(CC(CCN1CCC(N2CCCNC2=S)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.Cl.Cl
InChIInChI=1S/C27H34Cl2N4OS.2ClH/c1-31(26(34)20-6-3-2-4-7-20)19-22(21-8-9-24(28)25(29)18-21)10-15-32-16-11-23(12-17-32)33-14-5-13-30-27(33)35;;/h2-4,6-9,18,22-23H,5,10-17,19H2,1H3,(H,30,35);2*1H
InChIKeyIIXYKSFDBKSCCT-UHFFFAOYSA-N
MW606.49 g/mol
LogP6.13
Rot. Bonds8

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

N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride (PubChem CID 22137496) has the molecular formula C27H36Cl4N4OS and a molecular weight of 606.49 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride
PubChem CID22137496
Molecular FormulaC27H36Cl4N4OS
Molecular Weight606.49 g/mol
Exact Mass604.14
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride
SMILESCN(CC(CCN1CCC(N2CCCNC2=S)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.Cl.Cl
InChIInChI=1S/C27H34Cl2N4OS.2ClH/c1-31(26(34)20-6-3-2-4-7-20)19-22(21-8-9-24(28)25(29)18-21)10-15-32-16-11-23(12-17-32)33-14-5-13-30-27(33)35;;/h2-4,6-9,18,22-23H,5,10-17,19H2,1H3,(H,30,35);2*1H
InChIKeyIIXYKSFDBKSCCT-UHFFFAOYSA-N
XLogP6.13
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.49
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride (CID 22137496) is N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride is CN(CC(CCN1CCC(N2CCCNC2=S)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.Cl.Cl.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride?
The InChIKey is IIXYKSFDBKSCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N4OS.2ClH/c1-31(26(34)20-6-3-2-4-7-20)19-22(21-8-9-24(28)25(29)18-21)10-15-32-16-11-23(12-17-32)33-14-5-13-30-27(33)35;;/h2-4,6-9,18,22-23H,5,10-17,19H2,1H3,(H,30,35);2*1H.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride?
N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride has a molecular weight of 606.49 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride is sourced from PubChem (CID 22137496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).