[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone

C21H32N2O2S — CID 70752813

IUPAC[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2CCN(C3CCSCC3)CC2)cc1
InChIInChI=1S/C21H32N2O2S/c1-21(2,25)10-7-17-3-5-18(6-4-17)20(24)23-13-11-22(12-14-23)19-8-15-26-16-9-19/h3-6,19,25H,7-16H2,1-2H3
InChIKeyYZNWROVXCJSJLE-UHFFFAOYSA-N
MW376.57 g/mol
LogP3.04
Rot. Bonds5

About [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone

[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone (PubChem CID 70752813) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone
PubChem CID70752813
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2CCN(C3CCSCC3)CC2)cc1
InChIInChI=1S/C21H32N2O2S/c1-21(2,25)10-7-17-3-5-18(6-4-17)20(24)23-13-11-22(12-14-23)19-8-15-26-16-9-19/h3-6,19,25H,7-16H2,1-2H3
InChIKeyYZNWROVXCJSJLE-UHFFFAOYSA-N
XLogP3.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 56908896
[4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 70781727
[4-(bromomethyl)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 102851595
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 56909674
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70787025
[5-(methoxymethyl)furan-2-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 72871979
[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95863375
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 56912025
piperidin-1-yl-[4-[1-(thian-4-yl)piperidin-4-yl]oxyphenyl]methanone
CID 26328776
[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 56910698
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone
CID 47719992

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone (CID 70752813) is [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone is CC(C)(O)CCc1ccc(C(=O)N2CCN(C3CCSCC3)CC2)cc1.
What is the InChIKey of [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone?
The InChIKey is YZNWROVXCJSJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-21(2,25)10-7-17-3-5-18(6-4-17)20(24)23-13-11-22(12-14-23)19-8-15-26-16-9-19/h3-6,19,25H,7-16H2,1-2H3.
What are the key properties of [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone?
[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone has a molecular weight of 376.57 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 70752813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).