N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide

C20H23Cl2N3O2S — CID 10138131

IUPACN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide
SMILESO=C(Cc1ccc[nH]c1=S)NCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H23Cl2N3O2S/c21-17-4-3-16(13-18(17)22)27-15-5-9-25(10-6-15)11-8-23-19(26)12-14-2-1-7-24-20(14)28/h1-4,7,13,15H,5-6,8-12H2,(H,23,26)(H,24,28)
InChIKeyJMQNEKFFXKLDSA-UHFFFAOYSA-N
MW440.40 g/mol
LogP4.25
Rot. Bonds7

About N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide

N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide (PubChem CID 10138131) has the molecular formula C20H23Cl2N3O2S and a molecular weight of 440.40 g/mol. Its IUPAC name is N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide
PubChem CID10138131
Molecular FormulaC20H23Cl2N3O2S
Molecular Weight440.40 g/mol
Exact Mass439.09
IUPAC NameN-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide
SMILESO=C(Cc1ccc[nH]c1=S)NCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H23Cl2N3O2S/c21-17-4-3-16(13-18(17)22)27-15-5-9-25(10-6-15)11-8-23-19(26)12-14-2-1-7-24-20(14)28/h1-4,7,13,15H,5-6,8-12H2,(H,23,26)(H,24,28)
InChIKeyJMQNEKFFXKLDSA-UHFFFAOYSA-N
XLogP4.25
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]acetamide
CID 22322419
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 22322216
2-(5-chloro-1-benzothiophen-3-yl)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]acetamide
CID 10163831
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-3-hydroxybenzamide;hydrochloride
CID 22322198
4-(aminomethyl)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 10112968
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 22322378
3-cyano-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 22322356
3-(2-aminoethoxy)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 10161188
N-[2-[4-(3-chloro-4-methylphenoxy)piperidin-1-yl]ethyl]-2-methylbenzamide
CID 142018826
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-3-methylbenzamide
CID 153458835
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-ethylsulfanylbenzimidazol-1-yl)acetamide
CID 10118194
2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethanesulfonyl chloride
CID 87826645

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide?
The IUPAC name of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide (CID 10138131) is N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide.
What is the SMILES notation for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide?
The canonical SMILES for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide is O=C(Cc1ccc[nH]c1=S)NCCN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide?
The InChIKey is JMQNEKFFXKLDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2S/c21-17-4-3-16(13-18(17)22)27-15-5-9-25(10-6-15)11-8-23-19(26)12-14-2-1-7-24-20(14)28/h1-4,7,13,15H,5-6,8-12H2,(H,23,26)(H,24,28).
What are the key properties of N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide?
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide has a molecular weight of 440.40 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(2-sulfanylidene-1H-pyridin-3-yl)acetamide is sourced from PubChem (CID 10138131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).