N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide

C23H28Cl2N2OS — CID 30379302

IUPACN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
SMILESC[C@@H]1CCCN(Cc2ccc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)cc2)C1
InChIInChI=1S/C23H28Cl2N2OS/c1-17-3-2-11-27(14-17)15-18-4-7-20(8-5-18)23(28)26-10-12-29-16-19-6-9-21(24)22(25)13-19/h4-9,13,17H,2-3,10-12,14-16H2,1H3,(H,26,28)/t17-/m1/s1
InChIKeyOGYUDQCRGAMJGB-QGZVFWFLSA-N
MW451.46 g/mol
LogP5.89
Rot. Bonds8

About N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide (PubChem CID 30379302) has the molecular formula C23H28Cl2N2OS and a molecular weight of 451.46 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
PubChem CID30379302
Molecular FormulaC23H28Cl2N2OS
Molecular Weight451.46 g/mol
Exact Mass450.13
IUPAC NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
SMILESC[C@@H]1CCCN(Cc2ccc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)cc2)C1
InChIInChI=1S/C23H28Cl2N2OS/c1-17-3-2-11-27(14-17)15-18-4-7-20(8-5-18)23(28)26-10-12-29-16-19-6-9-21(24)22(25)13-19/h4-9,13,17H,2-3,10-12,14-16H2,1H3,(H,26,28)/t17-/m1/s1
InChIKeyOGYUDQCRGAMJGB-QGZVFWFLSA-N
XLogP5.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022373
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022375
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 92672834
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 43922683
4-[(3-methylpiperidin-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43905022
N-(3-ethoxypropyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92684727
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 99954898
4-[(3-methylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43885844
1-[(2,4-dichlorophenyl)methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43922665
4-[(3-methylpiperidin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918543
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-prop-2-enylbenzamide
CID 93490121

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide?
The IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide (CID 30379302) is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide is C[C@@H]1CCCN(Cc2ccc(C(=O)NCCSCc3ccc(Cl)c(Cl)c3)cc2)C1.
What is the InChIKey of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide?
The InChIKey is OGYUDQCRGAMJGB-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28Cl2N2OS/c1-17-3-2-11-27(14-17)15-18-4-7-20(8-5-18)23(28)26-10-12-29-16-19-6-9-21(24)22(25)13-19/h4-9,13,17H,2-3,10-12,14-16H2,1H3,(H,26,28)/t17-/m1/s1.
What are the key properties of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide?
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide has a molecular weight of 451.46 g/mol, XLogP of 5.89, 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)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 30379302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).