N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide

C17H22Cl2N2O3S — CID 71815954

IUPACN-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide
SMILESO=C(CCCS)NC1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)
InChIKeyZPXCEHMKUTXHRZ-UHFFFAOYSA-N
MW405.35 g/mol
LogP3.19
Rot. Bonds7

About N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide

N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide (PubChem CID 71815954) has the molecular formula C17H22Cl2N2O3S and a molecular weight of 405.35 g/mol. Its IUPAC name is N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide.

Molecular Properties

Compound NameN-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide
PubChem CID71815954
Molecular FormulaC17H22Cl2N2O3S
Molecular Weight405.35 g/mol
Exact Mass404.07
IUPAC NameN-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide
SMILESO=C(CCCS)NC1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)
InChIKeyZPXCEHMKUTXHRZ-UHFFFAOYSA-N
XLogP3.19
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 2422308
Acetamide, 2-(2,4-dichlorophenoxy)-N-(2-(diethylamino)ethyl)-
CID 206267
2-(2,4-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 1571645
2-(2,4-dichlorophenoxy)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 2557714
2-(2,4-dichlorophenoxy)-N-propan-2-ylacetamide
CID 684074
N-[2-(1-cyclohexen-1-yl)ethyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2899212
2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)acetamide
CID 653735
N-[2-(1-cyclohexen-1-yl)ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 695016
N-[2-(2,4-dichlorophenoxy)acetyl]-1-piperidinecarboxamide
CID 974066
2-(2,4-dichlorophenoxy)-N-(2-methoxyethyl)propanamide
CID 4995082
2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ylpropyl)propanamide
CID 5020355
2-(2,4-dichlorophenoxy)-N-ethylpropanamide
CID 2912929

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide?
The IUPAC name of N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide (CID 71815954) is N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide.
What is the SMILES notation for N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide?
The canonical SMILES for N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide is O=C(CCCS)NC1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide?
The InChIKey is ZPXCEHMKUTXHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22).
What are the key properties of N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide?
N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide has a molecular weight of 405.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-4-sulfanylbutanamide is sourced from PubChem (CID 71815954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).