(4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone

C17H26N2O2S — CID 110000381

IUPAC(4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone
SMILESCCSc1ccc(C(=O)N2CCN(C(CC)CO)CC2)cc1
InChIInChI=1S/C17H26N2O2S/c1-3-15(13-20)18-9-11-19(12-10-18)17(21)14-5-7-16(8-6-14)22-4-2/h5-8,15,20H,3-4,9-13H2,1-2H3
InChIKeyODTQHRUCTFCYPB-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.33
Rot. Bonds6

About (4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone

(4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone (PubChem CID 110000381) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone
PubChem CID110000381
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone
SMILESCCSc1ccc(C(=O)N2CCN(C(CC)CO)CC2)cc1
InChIInChI=1S/C17H26N2O2S/c1-3-15(13-20)18-9-11-19(12-10-18)17(21)14-5-7-16(8-6-14)22-4-2/h5-8,15,20H,3-4,9-13H2,1-2H3
InChIKeyODTQHRUCTFCYPB-UHFFFAOYSA-N
XLogP2.33
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone
CID 99776499
[4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 111489787
[4-[(2R)-1-hydroxybutan-2-yl]piperazin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 97237412
[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone
CID 99830178
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-ethylsulfanylbenzoyl)piperazin-1-yl]ethanone
CID 57442752
[4-(1-aminopentan-3-yl)-1,4-diazepan-1-yl]-phenylmethanone
CID 43252177
(4-butan-2-ylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 113072939
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 4666883
(4-ethylsulfanylphenyl) 1-(4-methoxybenzoyl)piperidine-4-carboxylate
CID 58649393
2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]propan-1-one
CID 110012464
2-(4-ethylpiperazin-1-yl)-1-(4-ethylsulfanylphenyl)ethanone
CID 93193093
N-(4-chlorophenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 111519709

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone (CID 110000381) is (4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone is CCSc1ccc(C(=O)N2CCN(C(CC)CO)CC2)cc1.
What is the InChIKey of (4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone?
The InChIKey is ODTQHRUCTFCYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-3-15(13-20)18-9-11-19(12-10-18)17(21)14-5-7-16(8-6-14)22-4-2/h5-8,15,20H,3-4,9-13H2,1-2H3.
What are the key properties of (4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone?
(4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone has a molecular weight of 322.47 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 110000381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).