[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone

C21H25ClN2O3S — CID 9100615

IUPAC[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN2O3S/c1-26-20-15-18(28-2)7-8-19(20)21(25)24-11-9-23(10-12-24)13-14-27-17-5-3-16(22)4-6-17/h3-8,15H,9-14H2,1-2H3
InChIKeyNCNFGJNYFXLHFH-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.91
Rot. Bonds7

About [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone

[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone (PubChem CID 9100615) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
PubChem CID9100615
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN2O3S/c1-26-20-15-18(28-2)7-8-19(20)21(25)24-11-9-23(10-12-24)13-14-27-17-5-3-16(22)4-6-17/h3-8,15H,9-14H2,1-2H3
InChIKeyNCNFGJNYFXLHFH-UHFFFAOYSA-N
XLogP3.91
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 27846514
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 27847337
(2-methoxy-4-methylsulfanylphenyl)-piperidin-1-ylmethanone
CID 4635913
2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate
CID 110180794
(2-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 86977364
(2-fluoro-4-methoxyphenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55379370
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone
CID 27847235
(2-methoxy-4-methylsulfanylphenyl)-morpholin-4-ylmethanone
CID 4661838
(2-aminophenyl)-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946209
methyl 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetate
CID 47014080
(2-hydroxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 31281275
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 30870244

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
The IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone (CID 9100615) is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone is COc1cc(SC)ccc1C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
The InChIKey is NCNFGJNYFXLHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-26-20-15-18(28-2)7-8-19(20)21(25)24-11-9-23(10-12-24)13-14-27-17-5-3-16(22)4-6-17/h3-8,15H,9-14H2,1-2H3.
What are the key properties of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone has a molecular weight of 420.96 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 9100615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).