1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione

C15H21NO3S — CID 60590572

IUPAC1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCC(O)CC2)c(C)s1
InChIInChI=1S/C15H21NO3S/c1-10-9-13(11(2)20-10)14(18)3-4-15(19)16-7-5-12(17)6-8-16/h9,12,17H,3-8H2,1-2H3
InChIKeyNLTADCWHFBSEKQ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.31
Rot. Bonds4

About 1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione

1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione (PubChem CID 60590572) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione
PubChem CID60590572
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCC(O)CC2)c(C)s1
InChIInChI=1S/C15H21NO3S/c1-10-9-13(11(2)20-10)14(18)3-4-15(19)16-7-5-12(17)6-8-16/h9,12,17H,3-8H2,1-2H3
InChIKeyNLTADCWHFBSEKQ-UHFFFAOYSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione (CID 60590572) is 1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione is Cc1cc(C(=O)CCC(=O)N2CCC(O)CC2)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione?
The InChIKey is NLTADCWHFBSEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10-9-13(11(2)20-10)14(18)3-4-15(19)16-7-5-12(17)6-8-16/h9,12,17H,3-8H2,1-2H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione?
1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione has a molecular weight of 295.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 60590572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).