[4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone

C21H28N2O2S — CID 8005079

IUPAC[4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCC[C@H](C)c1ccc([C@H](O)CN2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H28N2O2S/c1-3-16(2)17-6-8-18(9-7-17)19(24)15-22-10-12-23(13-11-22)21(25)20-5-4-14-26-20/h4-9,14,16,19,24H,3,10-13,15H2,1-2H3/t16-,19+/m0/s1
InChIKeyVCECKLPMFIIXSX-QFBILLFUSA-N
MW372.53 g/mol
LogP3.75
Rot. Bonds6

About [4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 8005079) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is [4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID8005079
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name[4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCC[C@H](C)c1ccc([C@H](O)CN2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H28N2O2S/c1-3-16(2)17-6-8-18(9-7-17)19(24)15-22-10-12-23(13-11-22)21(25)20-5-4-14-26-20/h4-9,14,16,19,24H,3,10-13,15H2,1-2H3/t16-,19+/m0/s1
InChIKeyVCECKLPMFIIXSX-QFBILLFUSA-N
XLogP3.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170
2-ethyl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110346934
(4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid
CID 2880105
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
N-(2-phenylpropyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 18191742
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 111476671
2-methyl-3-pyrazol-1-yl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 131950339
(2R)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 28705160
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
N-(1-phenylethyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 18191699
N-[(1R)-1-(4-methylphenyl)propyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 124507220

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 8005079) is [4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone is CC[C@H](C)c1ccc([C@H](O)CN2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of [4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is VCECKLPMFIIXSX-QFBILLFUSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-3-16(2)17-6-8-18(9-7-17)19(24)15-22-10-12-23(13-11-22)21(25)20-5-4-14-26-20/h4-9,14,16,19,24H,3,10-13,15H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of [4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 372.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 8005079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).