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

C19H22N2O3S — CID 2447555

IUPAC[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C19H22N2O3S/c1-24-18-13-16(25-2)7-8-17(18)19(23)21-11-9-20(10-12-21)14-3-5-15(22)6-4-14/h3-8,13,22H,9-12H2,1-2H3
InChIKeyPNBZQZXPNHSYHK-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.09
Rot. Bonds4

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

[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone (PubChem CID 2447555) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
PubChem CID2447555
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C19H22N2O3S/c1-24-18-13-16(25-2)7-8-17(18)19(23)21-11-9-20(10-12-21)14-3-5-15(22)6-4-14/h3-8,13,22H,9-12H2,1-2H3
InChIKeyPNBZQZXPNHSYHK-UHFFFAOYSA-N
XLogP3.09
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
The IUPAC name of [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone (CID 2447555) is [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone is COc1cc(SC)ccc1C(=O)N1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
The InChIKey is PNBZQZXPNHSYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-24-18-13-16(25-2)7-8-17(18)19(23)21-11-9-20(10-12-21)14-3-5-15(22)6-4-14/h3-8,13,22H,9-12H2,1-2H3.
What are the key properties of [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone has a molecular weight of 358.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 2447555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).