[4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone

C22H27N3O2S — CID 131913034

IUPAC[4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CSc2ccccn2)cc1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C22H27N3O2S/c26-22(25-13-11-24(12-14-25)20-8-15-27-16-9-20)19-6-4-18(5-7-19)17-28-21-3-1-2-10-23-21/h1-7,10,20H,8-9,11-17H2
InChIKeyOCDAPKJUEJKGMS-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.31
Rot. Bonds5

About [4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone

[4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone (PubChem CID 131913034) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is [4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
PubChem CID131913034
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name[4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CSc2ccccn2)cc1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C22H27N3O2S/c26-22(25-13-11-24(12-14-25)20-8-15-27-16-9-20)19-6-4-18(5-7-19)17-28-21-3-1-2-10-23-21/h1-7,10,20H,8-9,11-17H2
InChIKeyOCDAPKJUEJKGMS-UHFFFAOYSA-N
XLogP3.31
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 70776071
3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one
CID 50948918
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 131936197
1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 133133578
(2-methylsulfanylpyrimidin-5-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 91775872
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone
CID 24856083
(4-cyclopentylpiperazin-1-yl)-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone
CID 55761553
phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143
[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 102851595
(2-aminophenyl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 119947314
4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 158582879
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217

Frequently Asked Questions

What is the IUPAC name of [4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone?
The IUPAC name of [4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone (CID 131913034) is [4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for [4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for [4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone is O=C(c1ccc(CSc2ccccn2)cc1)N1CCN(C2CCOCC2)CC1.
What is the InChIKey of [4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone?
The InChIKey is OCDAPKJUEJKGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c26-22(25-13-11-24(12-14-25)20-8-15-27-16-9-20)19-6-4-18(5-7-19)17-28-21-3-1-2-10-23-21/h1-7,10,20H,8-9,11-17H2.
What are the key properties of [4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone?
[4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone has a molecular weight of 397.54 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 131913034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).