N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide

C20H22ClN3O3S — CID 32941899

IUPACN-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ccc(C(=O)N2CCCC2)cn1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O3S/c21-16-4-6-17(7-5-16)27-12-9-22-18(25)14-28-19-8-3-15(13-23-19)20(26)24-10-1-2-11-24/h3-8,13H,1-2,9-12,14H2,(H,22,25)
InChIKeyRYYNRPHQTSYDED-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.26
Rot. Bonds8

About N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide

N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 32941899) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID32941899
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide
SMILESO=C(CSc1ccc(C(=O)N2CCCC2)cn1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O3S/c21-16-4-6-17(7-5-16)27-12-9-22-18(25)14-28-19-8-3-15(13-23-19)20(26)24-10-1-2-11-24/h3-8,13H,1-2,9-12,14H2,(H,22,25)
InChIKeyRYYNRPHQTSYDED-UHFFFAOYSA-N
XLogP3.26
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-[2-(4-chlorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 55535867
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 35149223
[6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 47021058
[6-[3-(4-methoxyphenoxy)propylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 55578558
[6-[(2,6-dichlorophenyl)methylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 38081740
6-[3-(4-chlorophenoxy)propylsulfanyl]pyridine-3-carboxylic acid
CID 61304899
(6-methylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone
CID 142545270
N-[2-(4-chlorophenoxy)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 40749903
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]ethanone
CID 52559891
N-[2-(4-chlorophenoxy)ethyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 38132445
[6-(4-chloroanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 1441202
N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8631504

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide (CID 32941899) is N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide is O=C(CSc1ccc(C(=O)N2CCCC2)cn1)NCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is RYYNRPHQTSYDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c21-16-4-6-17(7-5-16)27-12-9-22-18(25)14-28-19-8-3-15(13-23-19)20(26)24-10-1-2-11-24/h3-8,13H,1-2,9-12,14H2,(H,22,25).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide?
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 419.93 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 32941899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).