1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione

C17H24N2O3S — CID 136562450

IUPAC1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CC(NC3CCOC3)C2)c(C)s1
InChIInChI=1S/C17H24N2O3S/c1-11-7-15(12(2)23-11)16(20)3-4-17(21)19-8-14(9-19)18-13-5-6-22-10-13/h7,13-14,18H,3-6,8-10H2,1-2H3
InChIKeyRHEUKLUUSYXVTK-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.92
Rot. Bonds6

About 1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione

1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione (PubChem CID 136562450) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione
PubChem CID136562450
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CC(NC3CCOC3)C2)c(C)s1
InChIInChI=1S/C17H24N2O3S/c1-11-7-15(12(2)23-11)16(20)3-4-17(21)19-8-14(9-19)18-13-5-6-22-10-13/h7,13-14,18H,3-6,8-10H2,1-2H3
InChIKeyRHEUKLUUSYXVTK-UHFFFAOYSA-N
XLogP1.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione (CID 136562450) is 1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione is Cc1cc(C(=O)CCC(=O)N2CC(NC3CCOC3)C2)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione?
The InChIKey is RHEUKLUUSYXVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-11-7-15(12(2)23-11)16(20)3-4-17(21)19-8-14(9-19)18-13-5-6-22-10-13/h7,13-14,18H,3-6,8-10H2,1-2H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione?
1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione has a molecular weight of 336.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-4-[3-(oxolan-3-ylamino)azetidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 136562450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).