1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one

C18H30N2O2S — CID 95325652

IUPAC1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCC(C)(C)[C@@H](O)CN1CCN(C(=O)CCCc2cccs2)CC1
InChIInChI=1S/C18H30N2O2S/c1-18(2,3)16(21)14-19-9-11-20(12-10-19)17(22)8-4-6-15-7-5-13-23-15/h5,7,13,16,21H,4,6,8-12,14H2,1-3H3/t16-/m0/s1
InChIKeySHNFRRSUFBNFQE-INIZCTEOSA-N
MW338.52 g/mol
LogP2.62
Rot. Bonds6

About 1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 95325652) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID95325652
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Name1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCC(C)(C)[C@@H](O)CN1CCN(C(=O)CCCc2cccs2)CC1
InChIInChI=1S/C18H30N2O2S/c1-18(2,3)16(21)14-19-9-11-20(12-10-19)17(22)8-4-6-15-7-5-13-23-15/h5,7,13,16,21H,4,6,8-12,14H2,1-3H3/t16-/m0/s1
InChIKeySHNFRRSUFBNFQE-INIZCTEOSA-N
XLogP2.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one with MolForge

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Related Compounds

1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 78774501
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
2-oxo-N-propan-2-yl-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetamide
CID 51305589
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 80665416
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134017459
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 78769597
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420377
1-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 96549454
ethyl 4-(5-thiophen-2-ylpentanoyl)piperazine-1-carboxylate
CID 110297724
4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840338
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110617956

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 95325652) is 1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one is CC(C)(C)[C@@H](O)CN1CCN(C(=O)CCCc2cccs2)CC1.
What is the InChIKey of 1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is SHNFRRSUFBNFQE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-18(2,3)16(21)14-19-9-11-20(12-10-19)17(22)8-4-6-15-7-5-13-23-15/h5,7,13,16,21H,4,6,8-12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 338.52 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 95325652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).